3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide

C80H98N8O21S4 — CID 160546393

IUPAC3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1c(C)cc(C)c(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c(N)c3c2C(=O)c2ccccc2C3=O)c1C.CS(=O)(=O)N(CCO)CCO.Cc1cc(C)c(S(=O)(=O)N(CCO)CCO)c(C)c1Nc1cc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C38H43N3O6S.C37H42N4O11S2.C5H13NO4S/c1-8-17-41(18-19-42)48(45,46)37-23(3)20-22(2)34(24(37)4)40-29-21-30(47-26-15-13-25(14-16-26)38(5,6)7)33(39)32-31(29)35(43)27-11-9-10-12-28(27)36(32)44;1-22-20-23(2)37(54(50,51)41(14-18-44)15-19-45)24(3)34(22)39-29-21-30(33(38)32-31(29)35(46)27-6-4-5-7-28(27)36(32)47)52-25-8-10-26(11-9-25)53(48,49)40(12-16-42)13-17-43;1-11(9,10)6(2-4-7)3-5-8/h9-16,20-21,40,42H,8,17-19,39H2,1-7H3;4-11,20-21,39,42-45H,12-19,38H2,1-3H3;7-8H,2-5H2,1H3
InChIKeyQXMHOJYGMPBQNE-UHFFFAOYSA-N
MW1635.97 g/mol
LogP7.88
Rot. Bonds31

About 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide

3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide (PubChem CID 160546393) has the molecular formula C80H98N8O21S4 and a molecular weight of 1635.97 g/mol. Its IUPAC name is 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide.

Molecular Properties

Compound Name3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide
PubChem CID160546393
Molecular FormulaC80H98N8O21S4
Molecular Weight1635.97 g/mol
Exact Mass1634.57
IUPAC Name3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1c(C)cc(C)c(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c(N)c3c2C(=O)c2ccccc2C3=O)c1C.CS(=O)(=O)N(CCO)CCO.Cc1cc(C)c(S(=O)(=O)N(CCO)CCO)c(C)c1Nc1cc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C38H43N3O6S.C37H42N4O11S2.C5H13NO4S/c1-8-17-41(18-19-42)48(45,46)37-23(3)20-22(2)34(24(37)4)40-29-21-30(47-26-15-13-25(14-16-26)38(5,6)7)33(39)32-31(29)35(43)27-11-9-10-12-28(27)36(32)44;1-22-20-23(2)37(54(50,51)41(14-18-44)15-19-45)24(3)34(22)39-29-21-30(33(38)32-31(29)35(46)27-6-4-5-7-28(27)36(32)47)52-25-8-10-26(11-9-25)53(48,49)40(12-16-42)13-17-43;1-11(9,10)6(2-4-7)3-5-8/h9-16,20-21,40,42H,8,17-19,39H2,1-7H3;4-11,20-21,39,42-45H,12-19,38H2,1-3H3;7-8H,2-5H2,1H3
InChIKeyQXMHOJYGMPBQNE-UHFFFAOYSA-N
XLogP7.88
TPSA453.97 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.97
LogP ≤ 57.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide with MolForge

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Related Compounds

3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride
CID 87330415
disodium;3-[[4-amino-9,10-dioxo-3-[2-sulfonato-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 11969493
1-amino-2-[4-(2-methyl-4-methylidenehexan-2-yl)phenoxy]-4-(2,4,6-trimethylanilino)anthracene-9,10-dione;sulfur trioxide
CID 160611745
1,4-bis(2,6-diethylanilino)anthracene-9,10-dione;N-ethyl-N-(2-hydroxyethyl)methanesulfonamide;N-ethyl-N-methylmethanesulfonamide
CID 91444846
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide
CID 79897254
sodium 1-amino-4-(2-bromo-4-butyl-6-methylanilino)-9,10-dioxoanthracene-2-sulfonate
CID 140623537
N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 61425521
3-amino-N-(2-hydroxyethyl)-2,5,6-trimethyl-N-propylbenzenesulfonamide
CID 106504018
1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 157351834
4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide?
The IUPAC name of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide (CID 160546393) is 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide.
What is the SMILES notation for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide?
The canonical SMILES for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide is CCCN(CCO)S(=O)(=O)c1c(C)cc(C)c(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c(N)c3c2C(=O)c2ccccc2C3=O)c1C.CS(=O)(=O)N(CCO)CCO.Cc1cc(C)c(S(=O)(=O)N(CCO)CCO)c(C)c1Nc1cc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide?
The InChIKey is QXMHOJYGMPBQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O6S.C37H42N4O11S2.C5H13NO4S/c1-8-17-41(18-19-42)48(45,46)37-23(3)20-22(2)34(24(37)4)40-29-21-30(47-26-15-13-25(14-16-26)38(5,6)7)33(39)32-31(29)35(43)27-11-9-10-12-28(27)36(32)44;1-22-20-23(2)37(54(50,51)41(14-18-44)15-19-45)24(3)34(22)39-29-21-30(33(38)32-31(29)35(46)27-6-4-5-7-28(27)36(32)47)52-25-8-10-26(11-9-25)53(48,49)40(12-16-42)13-17-43;1-11(9,10)6(2-4-7)3-5-8/h9-16,20-21,40,42H,8,17-19,39H2,1-7H3;4-11,20-21,39,42-45H,12-19,38H2,1-3H3;7-8H,2-5H2,1H3.
What are the key properties of 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide?
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide has a molecular weight of 1635.97 g/mol, XLogP of 7.88, 31 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide is sourced from PubChem (CID 160546393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).