N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide

C16H23N3O2S — CID 119998644

IUPACN-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C16H23N3O2S/c1-13-10-14(11-17)6-7-15(13)22(20,21)19-12-16(18)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9,12,18H2,1H3
InChIKeyUITKDFFBQHMDHD-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.20
Rot. Bonds4

About N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide

N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide (PubChem CID 119998644) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
PubChem CID119998644
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C16H23N3O2S/c1-13-10-14(11-17)6-7-15(13)22(20,21)19-12-16(18)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9,12,18H2,1H3
InChIKeyUITKDFFBQHMDHD-UHFFFAOYSA-N
XLogP2.20
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide
CID 80697074
N-[(1-aminocyclohexyl)methyl]-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119958873
N-[(1-aminocyclohexyl)methyl]-4-cyanobenzenesulfonamide
CID 43598191
4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
CID 106999019
N-[(1-aminocyclohexyl)methyl]-3-cyanobenzenesulfonamide
CID 43598192
N-[(1-aminocycloheptyl)methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119998536
4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
CID 120875665
N-[(1-aminocyclohexyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 43598135
N-[(1-aminocyclobutyl)methyl]-4-cyanobenzenesulfonamide
CID 113411790
N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide
CID 113411802
N-[(1-aminocyclohexyl)methyl]-6-methyl-1,3-benzodioxole-5-sulfonamide
CID 120874313
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119958709

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide (CID 119998644) is N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCC1(N)CCCCCC1.
What is the InChIKey of N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide?
The InChIKey is UITKDFFBQHMDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13-10-14(11-17)6-7-15(13)22(20,21)19-12-16(18)8-4-2-3-5-9-16/h6-7,10,19H,2-5,8-9,12,18H2,1H3.
What are the key properties of N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide?
N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 119998644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).