3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide

C15H13ClN2O3S — CID 2975219

IUPAC3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1Cl
InChIInChI=1S/C15H13ClN2O3S/c1-21-15-7-6-13(10-14(15)16)22(19,20)18-12-4-2-11(3-5-12)8-9-17/h2-7,10,18H,8H2,1H3
InChIKeyOARLWLFAWAQIHQ-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.22
Rot. Bonds5

About 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide

3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide (PubChem CID 2975219) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
PubChem CID2975219
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1Cl
InChIInChI=1S/C15H13ClN2O3S/c1-21-15-7-6-13(10-14(15)16)22(19,20)18-12-4-2-11(3-5-12)8-9-17/h2-7,10,18H,8H2,1H3
InChIKeyOARLWLFAWAQIHQ-UHFFFAOYSA-N
XLogP3.22
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 37263710
3-chloro-N-(4-ethylsulfonylphenyl)-4-methoxybenzenesulfonamide
CID 39829723
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805
N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100637490
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797095
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797114
4-(cyanomethyl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 79185383
N-(3-bromo-4-methylphenyl)-3-chloro-4-methoxybenzenesulfonamide
CID 55676131

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide (CID 2975219) is 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is OARLWLFAWAQIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-21-15-7-6-13(10-14(15)16)22(19,20)18-12-4-2-11(3-5-12)8-9-17/h2-7,10,18H,8H2,1H3.
What are the key properties of 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide?
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2975219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).