N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide

C25H33N3O4S — CID 146503425

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-25(2,3)28-33(31,32)21-15-13-20(14-16-21)26-24(30)22(17-18-9-5-4-6-10-18)27-23(29)19-11-7-8-12-19/h4-6,9-10,13-16,19,22,28H,7-8,11-12,17H2,1-3H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyLPYVIUDGOUDFRU-QFIPXVFZSA-N
MW471.62 g/mol
LogP3.62
Rot. Bonds8

About N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide (PubChem CID 146503425) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
PubChem CID146503425
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-25(2,3)28-33(31,32)21-15-13-20(14-16-21)26-24(30)22(17-18-9-5-4-6-10-18)27-23(29)19-11-7-8-12-19/h4-6,9-10,13-16,19,22,28H,7-8,11-12,17H2,1-3H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyLPYVIUDGOUDFRU-QFIPXVFZSA-N
XLogP3.62
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide (CID 146503425) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide?
The InChIKey is LPYVIUDGOUDFRU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-25(2,3)28-33(31,32)21-15-13-20(14-16-21)26-24(30)22(17-18-9-5-4-6-10-18)27-23(29)19-11-7-8-12-19/h4-6,9-10,13-16,19,22,28H,7-8,11-12,17H2,1-3H3,(H,26,30)(H,27,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide has a molecular weight of 471.62 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 146503425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).