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

C18H26N2O5S — CID 1272807

IUPACcis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-20(4-2)26(24,25)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h9-12,15-16H,3-8H2,1-2H3,(H,19,21)(H,22,23)/t15-,16+/m1/s1
InChIKeyIIYSHQJDIJQHLK-CVEARBPZSA-N
MW382.48 g/mol
LogP2.55
Rot. Bonds7

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

cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1272807) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1272807
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namecis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-20(4-2)26(24,25)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h9-12,15-16H,3-8H2,1-2H3,(H,19,21)(H,22,23)/t15-,16+/m1/s1
InChIKeyIIYSHQJDIJQHLK-CVEARBPZSA-N
XLogP2.55
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1272807) is cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IIYSHQJDIJQHLK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-20(4-2)26(24,25)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h9-12,15-16H,3-8H2,1-2H3,(H,19,21)(H,22,23)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 382.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(diethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1272807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).