3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid

C16H18F3NO5S — CID 119257846

IUPAC3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)C2CCCC(C(F)(F)F)C2)cc(C(=O)O)c1
InChIInChI=1S/C16H18F3NO5S/c1-26(24,25)13-7-10(15(22)23)6-12(8-13)20-14(21)9-3-2-4-11(5-9)16(17,18)19/h6-9,11H,2-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyFHJRPCQETUUKKI-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.10
Rot. Bonds4

About 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid

3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid (PubChem CID 119257846) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
PubChem CID119257846
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)C2CCCC(C(F)(F)F)C2)cc(C(=O)O)c1
InChIInChI=1S/C16H18F3NO5S/c1-26(24,25)13-7-10(15(22)23)6-12(8-13)20-14(21)9-3-2-4-11(5-9)16(17,18)19/h6-9,11H,2-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyFHJRPCQETUUKKI-UHFFFAOYSA-N
XLogP3.10
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
CID 154744948
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60509557
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51956693
N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55773022
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119254310
N-(4-formylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106912255
3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
CID 119257713
trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 52514435
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550
2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119352029
3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid (CID 119257846) is 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid is CS(=O)(=O)c1cc(NC(=O)C2CCCC(C(F)(F)F)C2)cc(C(=O)O)c1.
What is the InChIKey of 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The InChIKey is FHJRPCQETUUKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-26(24,25)13-7-10(15(22)23)6-12(8-13)20-14(21)9-3-2-4-11(5-9)16(17,18)19/h6-9,11H,2-5H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid has a molecular weight of 393.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 119257846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).