1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid

C15H18N2O4S — CID 153387625

IUPAC1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(CS(=O)(=O)NC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C15H18N2O4S/c16-10-12-4-6-13(7-5-12)11-22(20,21)17-15(14(18)19)8-2-1-3-9-15/h4-7,17H,1-3,8-9,11H2,(H,18,19)
InChIKeyVYZMTNIODLFCGB-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.77
Rot. Bonds5

About 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid

1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 153387625) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID153387625
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(CS(=O)(=O)NC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C15H18N2O4S/c16-10-12-4-6-13(7-5-12)11-22(20,21)17-15(14(18)19)8-2-1-3-9-15/h4-7,17H,1-3,8-9,11H2,(H,18,19)
InChIKeyVYZMTNIODLFCGB-UHFFFAOYSA-N
XLogP1.77
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445386
1-[(4-cyanobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24705520
ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate
CID 86839237
1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
CID 61461994
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291922
1-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclohexyl]methanesulfonamide
CID 62519734
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504
ethyl 1-[(4-cyanophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 60539774
1-(4-cyanoanilino)cyclopropane-1-carboxylic acid
CID 65451444
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
CID 43387978
1-[(3-cyanophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114994248

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid (CID 153387625) is 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid is N#Cc1ccc(CS(=O)(=O)NC2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VYZMTNIODLFCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c16-10-12-4-6-13(7-5-12)11-22(20,21)17-15(14(18)19)8-2-1-3-9-15/h4-7,17H,1-3,8-9,11H2,(H,18,19).
What are the key properties of 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153387625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).