4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide

C15H21N3O2S — CID 106999019

IUPAC4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC1(C)CCCNC1
InChIInChI=1S/C15H21N3O2S/c1-12-8-13(9-16)4-5-14(12)21(19,20)18-11-15(2)6-3-7-17-10-15/h4-5,8,17-18H,3,6-7,10-11H2,1-2H3
InChIKeyKYGVFIARYMAEFI-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.53
Rot. Bonds4

About 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide

4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide (PubChem CID 106999019) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
PubChem CID106999019
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC1(C)CCCNC1
InChIInChI=1S/C15H21N3O2S/c1-12-8-13(9-16)4-5-14(12)21(19,20)18-11-15(2)6-3-7-17-10-15/h4-5,8,17-18H,3,6-7,10-11H2,1-2H3
InChIKeyKYGVFIARYMAEFI-UHFFFAOYSA-N
XLogP1.53
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
CID 119998644
5-chloro-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720844
4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 120720759
4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
CID 116527979
5-cyano-2-methyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 103743788
2-chloro-5-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720825
4-tert-butyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720862
1,3-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 120720870
3-methyl-N-[(3-methylpiperidin-3-yl)methyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 120720689
4-amino-2-cyano-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 63822731
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide (CID 106999019) is 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCC1(C)CCCNC1.
What is the InChIKey of 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is KYGVFIARYMAEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-8-13(9-16)4-5-14(12)21(19,20)18-11-15(2)6-3-7-17-10-15/h4-5,8,17-18H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106999019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).