4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid

C30H29F2N3O5S — CID 155590670

IUPAC4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
SMILESCc1c(C#N)cc(NS(=O)(=O)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C30H29F2N3O5S/c1-19-24(16-33)15-26(29(32)28(19)31)34-41(39,40)18-27(36)35(25-13-11-23(12-14-25)30(37)38)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-15,21,34H,2-6,17-18H2,1H3,(H,37,38)
InChIKeyGVVAJZHIGWMKLX-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.87
Rot. Bonds9

About 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid

4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid (PubChem CID 155590670) has the molecular formula C30H29F2N3O5S and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
PubChem CID155590670
Molecular FormulaC30H29F2N3O5S
Molecular Weight581.64 g/mol
Exact Mass581.18
IUPAC Name4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
SMILESCc1c(C#N)cc(NS(=O)(=O)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C30H29F2N3O5S/c1-19-24(16-33)15-26(29(32)28(19)31)34-41(39,40)18-27(36)35(25-13-11-23(12-14-25)30(37)38)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-15,21,34H,2-6,17-18H2,1H3,(H,37,38)
InChIKeyGVVAJZHIGWMKLX-UHFFFAOYSA-N
XLogP5.87
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid with MolForge

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Related Compounds

benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
CID 167538877
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 73334249
benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate
CID 165152868
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090
4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483835
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 135257645
4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334681
[N-[4-[(4-cyclohexyl-N-(4-cyclohexylbenzoyl)anilino)methyl]benzoyl]carbamohydrazonoyl]iminoazanium
CID 163818251
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609
4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
CID 67485718
3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526686

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid (CID 155590670) is 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid is Cc1c(C#N)cc(NS(=O)(=O)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)cc2)c(F)c1F.
What is the InChIKey of 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
The InChIKey is GVVAJZHIGWMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O5S/c1-19-24(16-33)15-26(29(32)28(19)31)34-41(39,40)18-27(36)35(25-13-11-23(12-14-25)30(37)38)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-15,21,34H,2-6,17-18H2,1H3,(H,37,38).
What are the key properties of 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid has a molecular weight of 581.64 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 155590670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).