(2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide

C25H34N2O4S — CID 28540372

IUPAC(2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCCC1
InChIInChI=1S/C25H34N2O4S/c1-19-15-16-23(31-2)24(17-19)32(29,30)27-22(18-20-11-7-6-8-12-20)25(28)26-21-13-9-4-3-5-10-14-21/h6-8,11-12,15-17,21-22,27H,3-5,9-10,13-14,18H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyXQVHNRJBGZEORH-QFIPXVFZSA-N
MW458.62 g/mol
LogP4.12
Rot. Bonds8

About (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 28540372) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID28540372
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCCC1
InChIInChI=1S/C25H34N2O4S/c1-19-15-16-23(31-2)24(17-19)32(29,30)27-22(18-20-11-7-6-8-12-20)25(28)26-21-13-9-4-3-5-10-14-21/h6-8,11-12,15-17,21-22,27H,3-5,9-10,13-14,18H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyXQVHNRJBGZEORH-QFIPXVFZSA-N
XLogP4.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871149
(2S)-N-cyclopentyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28539687
N-cyclohexyl-2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891299
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 28542390
N-cyclohexyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871322
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 28539637
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 28539803
(2S)-N-cyclohexyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646030
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28539747
(2R)-N-cyclopentyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646029
N-butyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871027
2-methoxy-5-methyl-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 43888990

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 28540372) is (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCCC1.
What is the InChIKey of (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is XQVHNRJBGZEORH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-19-15-16-23(31-2)24(17-19)32(29,30)27-22(18-20-11-7-6-8-12-20)25(28)26-21-13-9-4-3-5-10-14-21/h6-8,11-12,15-17,21-22,27H,3-5,9-10,13-14,18H2,1-2H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 458.62 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 28540372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).