3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide

C18H19N3O2S — CID 71874370

IUPAC3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide
SMILESCc1c(NCc2ccc(C#N)cc2)cccc1S(=O)(=O)NC1CC1
InChIInChI=1S/C18H19N3O2S/c1-13-17(20-12-15-7-5-14(11-19)6-8-15)3-2-4-18(13)24(22,23)21-16-9-10-16/h2-8,16,20-21H,9-10,12H2,1H3
InChIKeyXCMSQWOAKMVVRP-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.92
Rot. Bonds6

About 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide

3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide (PubChem CID 71874370) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide
PubChem CID71874370
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide
SMILESCc1c(NCc2ccc(C#N)cc2)cccc1S(=O)(=O)NC1CC1
InChIInChI=1S/C18H19N3O2S/c1-13-17(20-12-15-7-5-14(11-19)6-8-15)3-2-4-18(13)24(22,23)21-16-9-10-16/h2-8,16,20-21H,9-10,12H2,1H3
InChIKeyXCMSQWOAKMVVRP-UHFFFAOYSA-N
XLogP2.92
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide?
The IUPAC name of 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide (CID 71874370) is 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide?
The canonical SMILES for 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide is Cc1c(NCc2ccc(C#N)cc2)cccc1S(=O)(=O)NC1CC1.
What is the InChIKey of 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide?
The InChIKey is XCMSQWOAKMVVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-17(20-12-15-7-5-14(11-19)6-8-15)3-2-4-18(13)24(22,23)21-16-9-10-16/h2-8,16,20-21H,9-10,12H2,1H3.
What are the key properties of 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide?
3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide has a molecular weight of 341.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methylamino]-N-cyclopropyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 71874370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).