2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide

C32H43N3O4S — CID 508679

IUPAC2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H43N3O4S/c1-26(2)22-35(40(38,39)31-19-17-27(3)18-20-31)30(25-36)16-10-11-21-33-32(37)24-34(29-14-8-5-9-15-29)23-28-12-6-4-7-13-28/h4-9,12-15,17-20,26,30,36H,10-11,16,21-25H2,1-3H3,(H,33,37)/t30-/m0/s1
InChIKeyWGNXTDDSGVECCL-PMERELPUSA-N
MW565.78 g/mol
LogP5.00
Rot. Bonds16

About 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide

2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide (PubChem CID 508679) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide.

Molecular Properties

Compound Name2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
PubChem CID508679
Molecular FormulaC32H43N3O4S
Molecular Weight565.78 g/mol
Exact Mass565.30
IUPAC Name2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H43N3O4S/c1-26(2)22-35(40(38,39)31-19-17-27(3)18-20-31)30(25-36)16-10-11-21-33-32(37)24-34(29-14-8-5-9-15-29)23-28-12-6-4-7-13-28/h4-9,12-15,17-20,26,30,36H,10-11,16,21-25H2,1-3H3,(H,33,37)/t30-/m0/s1
InChIKeyWGNXTDDSGVECCL-PMERELPUSA-N
XLogP5.00
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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
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
(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-3,3-diphenyl-propanamide
CID 513994
N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]cyclopropanecarboxamide
CID 513997
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-(dimethylcarbamoylamino)-3,3-diphenyl-propanamide
CID 514014

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
The IUPAC name of 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide (CID 508679) is 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide.
What is the SMILES notation for 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
The canonical SMILES for 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
The InChIKey is WGNXTDDSGVECCL-PMERELPUSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-26(2)22-35(40(38,39)31-19-17-27(3)18-20-31)30(25-36)16-10-11-21-33-32(37)24-34(29-14-8-5-9-15-29)23-28-12-6-4-7-13-28/h4-9,12-15,17-20,26,30,36H,10-11,16,21-25H2,1-3H3,(H,33,37)/t30-/m0/s1.
What are the key properties of 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide has a molecular weight of 565.78 g/mol, XLogP of 5.00, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide is sourced from PubChem (CID 508679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).