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

C26H35N3O4S — CID 142474691

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)29-34(32,33)22-16-14-21(15-17-22)27-25(31)23(18-19-10-6-4-7-11-19)28-24(30)20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20,23,29H,5,8-9,12-13,18H2,1-3H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyLURMQKYPDNBFOT-QHCPKHFHSA-N
MW485.65 g/mol
LogP4.01
Rot. Bonds8

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

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide (PubChem CID 142474691) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
PubChem CID142474691
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)29-34(32,33)22-16-14-21(15-17-22)27-25(31)23(18-19-10-6-4-7-11-19)28-24(30)20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20,23,29H,5,8-9,12-13,18H2,1-3H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyLURMQKYPDNBFOT-QHCPKHFHSA-N
XLogP4.01
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.01
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]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide (CID 142474691) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The InChIKey is LURMQKYPDNBFOT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-26(2,3)29-34(32,33)22-16-14-21(15-17-22)27-25(31)23(18-19-10-6-4-7-11-19)28-24(30)20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20,23,29H,5,8-9,12-13,18H2,1-3H3,(H,27,31)(H,28,30)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide has a molecular weight of 485.65 g/mol, XLogP of 4.01, 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]cyclohexanecarboxamide is sourced from PubChem (CID 142474691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).