N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide

C31H42N4O4S — CID 508704

IUPACN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-27(32)17-19-30)29(24-36)15-9-10-20-33-31(37)23-34(28-13-7-4-8-14-28)22-26-11-5-3-6-12-26/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyNPPRMIZPWNCEAK-LJAQVGFWSA-N
MW566.77 g/mol
LogP4.27
Rot. Bonds16

About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide (PubChem CID 508704) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide.

Molecular Properties

Compound NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide
PubChem CID508704
Molecular FormulaC31H42N4O4S
Molecular Weight566.77 g/mol
Exact Mass566.29
IUPAC NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-27(32)17-19-30)29(24-36)15-9-10-20-33-31(37)23-34(28-13-7-4-8-14-28)22-26-11-5-3-6-12-26/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyNPPRMIZPWNCEAK-LJAQVGFWSA-N
XLogP4.27
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ppl-100
CID 513956
(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508636
(5S)-N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl]-2-oxo-3-phenyloxazolidine-5-carboxamide
CID 16078206
Methyl N-[(1S)-1-[[(1S,5S)-5-[(4-aminophenyl)sulfonyl-isopentyl-amino]-6-hydroxy-1-methyl-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
CID 46174166
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide
CID 513424
(2S)-6-[(2-anilinoacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508626
4-Amino-N-[(1S)-5-{[(dibenzylamino)carbonyl]amino}-1-(hydroxymethyl)pentyl]-N-(3-methylbutyl)benzenesulfonamide
CID 513797
(5R)-N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl]-2-oxo-3-phenyloxazolidine-5-carboxamide
CID 16078236
methyl N-[(1S)-1-{[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]carbamoyl}-2-(2-phenylphenyl)ethyl]carbamate
CID 23644626
methyl N-[(1S)-1-{[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]carbamoyl}-2,2-diphenylethyl]carbamate
CID 23644627
(2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]-2-[(dimethylcarbamoyl)amino]-3,3-diphenylpropanamide
CID 23644631
(2S)-2-amino-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]-3,3-diphenylpropanamide
CID 23645097

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide (CID 508704) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
The InChIKey is NPPRMIZPWNCEAK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-27(32)17-19-30)29(24-36)15-9-10-20-33-31(37)23-34(28-13-7-4-8-14-28)22-26-11-5-3-6-12-26/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide has a molecular weight of 566.77 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(N-benzylanilino)acetamide is sourced from PubChem (CID 508704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).