(1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid

C14H16ClNO4S — CID 166249931

IUPAC(1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)N[C@H]1C=CC[C@H](C(=O)O)C1
InChIInChI=1S/C14H16ClNO4S/c1-9-5-6-11(15)8-13(9)21(19,20)16-12-4-2-3-10(7-12)14(17)18/h2,4-6,8,10,12,16H,3,7H2,1H3,(H,17,18)/t10-,12-/m0/s1
InChIKeySQOSUBGWCKCHRF-JQWIXIFHSA-N
MW329.81 g/mol
LogP2.35
Rot. Bonds4

About (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid

(1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166249931) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID166249931
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name(1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)N[C@H]1C=CC[C@H](C(=O)O)C1
InChIInChI=1S/C14H16ClNO4S/c1-9-5-6-11(15)8-13(9)21(19,20)16-12-4-2-3-10(7-12)14(17)18/h2,4-6,8,10,12,16H,3,7H2,1H3,(H,17,18)/t10-,12-/m0/s1
InChIKeySQOSUBGWCKCHRF-JQWIXIFHSA-N
XLogP2.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(5-chloro-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321490
4-[(4-chloro-2-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808405
5-chloro-N-[(1S,3S)-3-hydroxycyclohexyl]-2-methylbenzenesulfonamide
CID 95984034
3-[(2,5-dimethylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66031352
5-chloro-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 103815189
4-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191303
3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 64700558
2-[(5-chloro-2-methylphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695961
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
cis-(1R,3S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321526
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265927

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid (CID 166249931) is (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(Cl)cc1S(=O)(=O)N[C@H]1C=CC[C@H](C(=O)O)C1.
What is the InChIKey of (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SQOSUBGWCKCHRF-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-9-5-6-11(15)8-13(9)21(19,20)16-12-4-2-3-10(7-12)14(17)18/h2,4-6,8,10,12,16H,3,7H2,1H3,(H,17,18)/t10-,12-/m0/s1.
What are the key properties of (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid?
(1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 329.81 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[(5-chloro-2-methylphenyl)sulfonylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166249931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).