methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate

C14H18ClNO4S — CID 115617309

IUPACmethyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-20-14(17)10-2-6-12(7-3-10)16-21(18,19)13-8-4-11(15)5-9-13/h4-5,8-10,12,16H,2-3,6-7H2,1H3
InChIKeyPXKMBFJHMLSQDU-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate

methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 115617309) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
PubChem CID115617309
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namemethyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-20-14(17)10-2-6-12(7-3-10)16-21(18,19)13-8-4-11(15)5-9-13/h4-5,8-10,12,16H,2-3,6-7H2,1H3
InChIKeyPXKMBFJHMLSQDU-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate
CID 54543062
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
methyl 4-[[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291840
methyl 4-[[4-(1,3-oxazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58292157
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115641381
methyl 4-(methylsulfamoylamino)cyclohexane-1-carboxylate
CID 114811643
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
methyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 104710389
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
4-(4-chlorophenoxy)-N-(oxan-4-yl)benzenesulfonamide
CID 141068088

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate (CID 115617309) is methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is PXKMBFJHMLSQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-20-14(17)10-2-6-12(7-3-10)16-21(18,19)13-8-4-11(15)5-9-13/h4-5,8-10,12,16H,2-3,6-7H2,1H3.
What are the key properties of methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate?
methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115617309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).