N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide

C39H43N3O15S5 — CID 101372665

IUPACN,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCN(S(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)CCN(S(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H43N3O15S5/c1-53-30-6-16-35(17-7-30)58(43,44)40(26-28-41(59(45,46)36-18-8-31(54-2)9-19-36)60(47,48)37-20-10-32(55-3)11-21-37)27-29-42(61(49,50)38-22-12-33(56-4)13-23-38)62(51,52)39-24-14-34(57-5)15-25-39/h6-25H,26-29H2,1-5H3
InChIKeyXZSNBDYBXMREAU-UHFFFAOYSA-N
MW954.11 g/mol
LogP3.88
Rot. Bonds21

About N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide

N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 101372665) has the molecular formula C39H43N3O15S5 and a molecular weight of 954.11 g/mol. Its IUPAC name is N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
PubChem CID101372665
Molecular FormulaC39H43N3O15S5
Molecular Weight954.11 g/mol
Exact Mass953.13
IUPAC NameN,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCN(S(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)CCN(S(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H43N3O15S5/c1-53-30-6-16-35(17-7-30)58(43,44)40(26-28-41(59(45,46)36-18-8-31(54-2)9-19-36)60(47,48)37-20-10-32(55-3)11-21-37)27-29-42(61(49,50)38-22-12-33(56-4)13-23-38)62(51,52)39-24-14-34(57-5)15-25-39/h6-25H,26-29H2,1-5H3
InChIKeyXZSNBDYBXMREAU-UHFFFAOYSA-N
XLogP3.88
TPSA226.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.11
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[2-(benzenesulfonyloxy)ethyl-(4-methoxyphenyl)sulfonylamino]ethyl benzenesulfonate
CID 89155428
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-(3-aminopropyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 43136907
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
N,N-dibutyl-4-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
CID 2187490
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
N-[2-(hydroxyamino)oxyethyl]-4-methoxy-N-nonylbenzenesulfonamide
CID 54451158
N,N-dipropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 17154292
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
N-(4-ethylphenyl)-4-(4-methoxyphenoxy)-N-methylbenzenesulfonamide
CID 166311152
N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 80672135

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide (CID 101372665) is N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCN(S(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)CCN(S(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is XZSNBDYBXMREAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O15S5/c1-53-30-6-16-35(17-7-30)58(43,44)40(26-28-41(59(45,46)36-18-8-31(54-2)9-19-36)60(47,48)37-20-10-32(55-3)11-21-37)27-29-42(61(49,50)38-22-12-33(56-4)13-23-38)62(51,52)39-24-14-34(57-5)15-25-39/h6-25H,26-29H2,1-5H3.
What are the key properties of N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide?
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 954.11 g/mol, XLogP of 3.88, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 101372665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).