N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide

C13H17ClN2O3S — CID 71920586

IUPACN-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)CCCCC#N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-16(20(17,18)9-5-3-4-8-15)11-6-7-13(19-2)12(14)10-11/h6-7,10H,3-5,9H2,1-2H3
InChIKeyFXBUMPVNYRMYTN-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.81
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide

N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide (PubChem CID 71920586) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide
PubChem CID71920586
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)CCCCC#N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-16(20(17,18)9-5-3-4-8-15)11-6-7-13(19-2)12(14)10-11/h6-7,10H,3-5,9H2,1-2H3
InChIKeyFXBUMPVNYRMYTN-UHFFFAOYSA-N
XLogP2.81
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 99629001
2-N-(3-chloro-4-methoxyphenyl)-2-N-methylpropane-1,2-diamine
CID 82021046
N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide
CID 75518549
N-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-methylethanesulfonamide
CID 110618623
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
2-amino-N-(3-chloro-4-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179694
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223438
3-chloro-N-(4-fluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94621880
4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide
CID 28704824
N-(3-chloro-4-methoxyphenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95118849

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide (CID 71920586) is N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide is COc1ccc(N(C)S(=O)(=O)CCCCC#N)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide?
The InChIKey is FXBUMPVNYRMYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-16(20(17,18)9-5-3-4-8-15)11-6-7-13(19-2)12(14)10-11/h6-7,10H,3-5,9H2,1-2H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide?
N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 71920586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).