4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid

C19H27NO5S — CID 119240199

IUPAC4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(C(C)C)S(=O)(=O)C2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C19H27NO5S/c1-12(2)17(26(24,25)15-7-5-4-6-8-15)18(21)20-14-9-10-16(19(22)23)13(3)11-14/h9-12,15,17H,4-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyOHPCINOWTVEXTD-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.40
Rot. Bonds6

About 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid

4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid (PubChem CID 119240199) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid
PubChem CID119240199
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(C(C)C)S(=O)(=O)C2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C19H27NO5S/c1-12(2)17(26(24,25)15-7-5-4-6-8-15)18(21)20-14-9-10-16(19(22)23)13(3)11-14/h9-12,15,17H,4-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyOHPCINOWTVEXTD-UHFFFAOYSA-N
XLogP3.40
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-methoxyphenyl)-2-cyclohexylsulfonyl-3-methylbutanamide;hydrochloride
CID 119419489
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
(2R)-2-cyclohexylsulfonyl-3-methylbutanoic acid
CID 51889995
(2S)-2-cyclohexylsulfonyl-3-methylbutanoic acid
CID 51889993
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
CID 103869544
3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid
CID 119220672
4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid
CID 114145069
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid (CID 119240199) is 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid is Cc1cc(NC(=O)C(C(C)C)S(=O)(=O)C2CCCCC2)ccc1C(=O)O.
What is the InChIKey of 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid?
The InChIKey is OHPCINOWTVEXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-12(2)17(26(24,25)15-7-5-4-6-8-15)18(21)20-14-9-10-16(19(22)23)13(3)11-14/h9-12,15,17H,4-8H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid?
4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid has a molecular weight of 381.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 119240199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).