(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C22H22Cl2N2O5S — CID 29055994

IUPAC(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H22Cl2N2O5S/c1-12-7-19(20(22(28)29)8-13(12)2)21(27)25-16-3-5-18(6-4-16)32(30,31)26-17-10-14(23)9-15(24)11-17/h3-6,9-11,19-20,26H,7-8H2,1-2H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1
InChIKeySXQHYQCTRYBHOT-PMACEKPBSA-N
MW497.40 g/mol
LogP5.18
Rot. Bonds6

About (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 29055994) has the molecular formula C22H22Cl2N2O5S and a molecular weight of 497.40 g/mol. Its IUPAC name is (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID29055994
Molecular FormulaC22H22Cl2N2O5S
Molecular Weight497.40 g/mol
Exact Mass496.06
IUPAC Name(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H22Cl2N2O5S/c1-12-7-19(20(22(28)29)8-13(12)2)21(27)25-16-3-5-18(6-4-16)32(30,31)26-17-10-14(23)9-15(24)11-17/h3-6,9-11,19-20,26H,7-8H2,1-2H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1
InChIKeySXQHYQCTRYBHOT-PMACEKPBSA-N
XLogP5.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 896988
cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976930
trans-(1R,2R)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976936
(1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299553
3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379010
(1R,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706397
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738361
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3561187
6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42889557
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 29055994) is (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SXQHYQCTRYBHOT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5S/c1-12-7-19(20(22(28)29)8-13(12)2)21(27)25-16-3-5-18(6-4-16)32(30,31)26-17-10-14(23)9-15(24)11-17/h3-6,9-11,19-20,26H,7-8H2,1-2H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 497.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 29055994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).