N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide

C26H33F2N3O4S — CID 142474778

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H33F2N3O4S/c1-26(2,3)31-36(34,35)20-12-10-19(11-13-20)29-25(33)23(15-17-7-5-4-6-8-17)30-24(32)18-9-14-21(27)22(28)16-18/h9-14,16-17,23,31H,4-8,15H2,1-3H3,(H,29,33)(H,30,32)/t23-/m0/s1
InChIKeyCIPXZOFSMMGDKC-QHCPKHFHSA-N
MW521.63 g/mol
LogP4.75
Rot. Bonds8

About N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide (PubChem CID 142474778) has the molecular formula C26H33F2N3O4S and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide
PubChem CID142474778
Molecular FormulaC26H33F2N3O4S
Molecular Weight521.63 g/mol
Exact Mass521.22
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H33F2N3O4S/c1-26(2,3)31-36(34,35)20-12-10-19(11-13-20)29-25(33)23(15-17-7-5-4-6-8-17)30-24(32)18-9-14-21(27)22(28)16-18/h9-14,16-17,23,31H,4-8,15H2,1-3H3,(H,29,33)(H,30,32)/t23-/m0/s1
InChIKeyCIPXZOFSMMGDKC-QHCPKHFHSA-N
XLogP4.75
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11262463
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide (CID 142474778) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The InChIKey is CIPXZOFSMMGDKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33F2N3O4S/c1-26(2,3)31-36(34,35)20-12-10-19(11-13-20)29-25(33)23(15-17-7-5-4-6-8-17)30-24(32)18-9-14-21(27)22(28)16-18/h9-14,16-17,23,31H,4-8,15H2,1-3H3,(H,29,33)(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide has a molecular weight of 521.63 g/mol, XLogP of 4.75, 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]-3-cyclohexyl-1-oxopropan-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 142474778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).