3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

C34H42N4O3S — CID 77171197

IUPAC3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C34H42N4O3S/c1-26(2)22-38(42(40,41)30-18-19-31(35)32(36)21-30)25-34(39)33(20-27-12-6-3-7-13-27)37(23-28-14-8-4-9-15-28)24-29-16-10-5-11-17-29/h3-19,21,26,33-34,39H,20,22-25,35-36H2,1-2H3
InChIKeyWGXYXKUVOCLDBG-UHFFFAOYSA-N
MW586.80 g/mol
LogP5.17
Rot. Bonds14

About 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 77171197) has the molecular formula C34H42N4O3S and a molecular weight of 586.80 g/mol. Its IUPAC name is 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID77171197
Molecular FormulaC34H42N4O3S
Molecular Weight586.80 g/mol
Exact Mass586.30
IUPAC Name3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C34H42N4O3S/c1-26(2)22-38(42(40,41)30-18-19-31(35)32(36)21-30)25-34(39)33(20-27-12-6-3-7-13-27)37(23-28-14-8-4-9-15-28)24-29-16-10-5-11-17-29/h3-19,21,26,33-34,39H,20,22-25,35-36H2,1-2H3
InChIKeyWGXYXKUVOCLDBG-UHFFFAOYSA-N
XLogP5.17
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide
CID 90879156
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 172877336
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid
CID 70028589
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382
[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid
CID 67172115

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 77171197) is 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)c(N)c1.
What is the InChIKey of 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is WGXYXKUVOCLDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3S/c1-26(2)22-38(42(40,41)30-18-19-31(35)32(36)21-30)25-34(39)33(20-27-12-6-3-7-13-27)37(23-28-14-8-4-9-15-28)24-29-16-10-5-11-17-29/h3-19,21,26,33-34,39H,20,22-25,35-36H2,1-2H3.
What are the key properties of 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 586.80 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 77171197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).