4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide

C31H40N2O4S2 — CID 18786188

IUPAC4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide
SMILESCC(C)CN(C(CCSCc1ccccc1)C(=O)NOC(C)(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H40N2O4S2/c1-24(2)22-33(39(35,36)28-18-16-27(17-19-28)26-14-10-7-11-15-26)29(30(34)32-37-31(3,4)5)20-21-38-23-25-12-8-6-9-13-25/h6-19,24,29H,20-23H2,1-5H3,(H,32,34)
InChIKeyVIYPWXNLUFSILZ-UHFFFAOYSA-N
MW568.81 g/mol
LogP6.54
Rot. Bonds13

About 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide

4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide (PubChem CID 18786188) has the molecular formula C31H40N2O4S2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide
PubChem CID18786188
Molecular FormulaC31H40N2O4S2
Molecular Weight568.81 g/mol
Exact Mass568.24
IUPAC Name4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide
SMILESCC(C)CN(C(CCSCc1ccccc1)C(=O)NOC(C)(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H40N2O4S2/c1-24(2)22-33(39(35,36)28-18-16-27(17-19-28)26-14-10-7-11-15-26)29(30(34)32-37-31(3,4)5)20-21-38-23-25-12-8-6-9-13-25/h6-19,24,29H,20-23H2,1-5H3,(H,32,34)
InChIKeyVIYPWXNLUFSILZ-UHFFFAOYSA-N
XLogP6.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 70063539
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
CID 25178571
4-benzylsulfanyl-2-[[2-(cyclohexylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide
CID 10984597
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
CID 508608
(2S)-6-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508575
(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(2R)-N-hydroxy-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-4-phenylbutanamide
CID 44608939
N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
CID 123646049
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide
CID 59412122
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide (CID 18786188) is 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide is CC(C)CN(C(CCSCc1ccccc1)C(=O)NOC(C)(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide?
The InChIKey is VIYPWXNLUFSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S2/c1-24(2)22-33(39(35,36)28-18-16-27(17-19-28)26-14-10-7-11-15-26)29(30(34)32-37-31(3,4)5)20-21-38-23-25-12-8-6-9-13-25/h6-19,24,29H,20-23H2,1-5H3,(H,32,34).
What are the key properties of 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide?
4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide has a molecular weight of 568.81 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 18786188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).