cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H20Cl2N2O5S — CID 28976930

IUPACcis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H20Cl2N2O5S/c21-17-10-7-13(11-18(17)22)24-30(28,29)14-8-5-12(6-9-14)23-19(25)15-3-1-2-4-16(15)20(26)27/h5-11,15-16,24H,1-4H2,(H,23,25)(H,26,27)/t15-,16+/m0/s1
InChIKeyYTPZZZULCXTICZ-JKSUJKDBSA-N
MW471.36 g/mol
LogP4.62
Rot. Bonds6

About cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 28976930) has the molecular formula C20H20Cl2N2O5S and a molecular weight of 471.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID28976930
Molecular FormulaC20H20Cl2N2O5S
Molecular Weight471.36 g/mol
Exact Mass470.05
IUPAC Namecis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H20Cl2N2O5S/c21-17-10-7-13(11-18(17)22)24-30(28,29)14-8-5-12(6-9-14)23-19(25)15-3-1-2-4-16(15)20(26)27/h5-11,15-16,24H,1-4H2,(H,23,25)(H,26,27)/t15-,16+/m0/s1
InChIKeyYTPZZZULCXTICZ-JKSUJKDBSA-N
XLogP4.62
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976936
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
cis-(1R,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1015007
cis-(1S,2R)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839068
trans-(1S,2S)-2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51570846
cis-(1S,2R)-2-[(4-sulfamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2303628
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738361
(1S,6S)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 29055994
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2933069
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 28976930) is cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YTPZZZULCXTICZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5S/c21-17-10-7-13(11-18(17)22)24-30(28,29)14-8-5-12(6-9-14)23-19(25)15-3-1-2-4-16(15)20(26)27/h5-11,15-16,24H,1-4H2,(H,23,25)(H,26,27)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 471.36 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 28976930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).