8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate

C32H30N3O9S3- — CID 173380324

IUPAC8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate
SMILESC=C(C)C(=O)NCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2cc(O)c3ccc4c(S(=O)[O-])cc(S(C)(=O)=O)c5ccc2c3c45)cc1
InChIInChI=1S/C32H31N3O9S3/c1-18(2)31(37)33-14-5-15-34-32(38)19-6-8-20(9-7-19)35(3)47(43,44)28-16-25(36)21-10-11-22-26(45(39)40)17-27(46(4,41)42)23-12-13-24(28)29(21)30(22)23/h6-13,16-17,36H,1,5,14-15H2,2-4H3,(H,33,37)(H,34,38)(H,39,40)/p-1
InChIKeyILOBNHNBYKIWMV-UHFFFAOYSA-M
MW696.80 g/mol
LogP3.57
Rot. Bonds11

About 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate

8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate (PubChem CID 173380324) has the molecular formula C32H30N3O9S3- and a molecular weight of 696.80 g/mol. Its IUPAC name is 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate.

Molecular Properties

Compound Name8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate
PubChem CID173380324
Molecular FormulaC32H30N3O9S3-
Molecular Weight696.80 g/mol
Exact Mass696.11
IUPAC Name8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate
SMILESC=C(C)C(=O)NCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2cc(O)c3ccc4c(S(=O)[O-])cc(S(C)(=O)=O)c5ccc2c3c45)cc1
InChIInChI=1S/C32H31N3O9S3/c1-18(2)31(37)33-14-5-15-34-32(38)19-6-8-20(9-7-19)35(3)47(43,44)28-16-25(36)21-10-11-22-26(45(39)40)17-27(46(4,41)42)23-12-13-24(28)29(21)30(22)23/h6-13,16-17,36H,1,5,14-15H2,2-4H3,(H,33,37)(H,34,38)(H,39,40)/p-1
InChIKeyILOBNHNBYKIWMV-UHFFFAOYSA-M
XLogP3.57
TPSA190.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.80
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide
CID 143761162
4-[benzenesulfonyl(methyl)amino]-N-butylbenzamide
CID 2193999
4-[methyl(phenyl)sulfamoyl]-N-(4-phenylbutyl)benzamide
CID 18207252
4-[methyl(methylsulfonyl)amino]-N-propylbenzamide
CID 53279666
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)benzamide
CID 2224678
5-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119234171
4-[methyl(phenyl)sulfamoyl]-N-propylbenzamide
CID 2432115
4-(azidomethyl)-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide
CID 102482741
N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 59773660
N-(3-imidazol-1-ylpropyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 6493669
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 55660302

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate?
The IUPAC name of 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate (CID 173380324) is 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate.
What is the SMILES notation for 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate?
The canonical SMILES for 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate is C=C(C)C(=O)NCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2cc(O)c3ccc4c(S(=O)[O-])cc(S(C)(=O)=O)c5ccc2c3c45)cc1.
What is the InChIKey of 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate?
The InChIKey is ILOBNHNBYKIWMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31N3O9S3/c1-18(2)31(37)33-14-5-15-34-32(38)19-6-8-20(9-7-19)35(3)47(43,44)28-16-25(36)21-10-11-22-26(45(39)40)17-27(46(4,41)42)23-12-13-24(28)29(21)30(22)23/h6-13,16-17,36H,1,5,14-15H2,2-4H3,(H,33,37)(H,34,38)(H,39,40)/p-1.
What are the key properties of 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate?
8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate has a molecular weight of 696.80 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate is sourced from PubChem (CID 173380324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).