6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid

C13H15ClN2O4S — CID 43132394

IUPAC6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H15ClN2O4S/c14-11-6-5-10(9-15)12(8-11)21(19,20)16-7-3-1-2-4-13(17)18/h5-6,8,16H,1-4,7H2,(H,17,18)
InChIKeyBUKNOJGJIMTHCR-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.13
Rot. Bonds8

About 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid

6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid (PubChem CID 43132394) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
PubChem CID43132394
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H15ClN2O4S/c14-11-6-5-10(9-15)12(8-11)21(19,20)16-7-3-1-2-4-13(17)18/h5-6,8,16H,1-4,7H2,(H,17,18)
InChIKeyBUKNOJGJIMTHCR-UHFFFAOYSA-N
XLogP2.13
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629
5-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 82846463
5-chloro-N-(2-chloroprop-2-enyl)-2-cyanobenzenesulfonamide
CID 115753553
12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid
CID 22152243
4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
CID 43245320
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
6-[[2-(4-chlorobenzoyl)phenyl]sulfonylamino]hexanoic acid
CID 22152207
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065
5-chloro-2-cyano-N-(2-ethyl-2-hydroxybutyl)benzenesulfonamide
CID 65113139

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid (CID 43132394) is 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid is N#Cc1ccc(Cl)cc1S(=O)(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid?
The InChIKey is BUKNOJGJIMTHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c14-11-6-5-10(9-15)12(8-11)21(19,20)16-7-3-1-2-4-13(17)18/h5-6,8,16H,1-4,7H2,(H,17,18).
What are the key properties of 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid?
6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid has a molecular weight of 330.79 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 43132394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).