4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide

C16H27N3O4S2 — CID 120875665

IUPAC4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCC2(N)CCCCCC2)cc1C
InChIInChI=1S/C16H27N3O4S2/c1-13-11-14(7-8-15(13)25(22,23)18-2)24(20,21)19-12-16(17)9-5-3-4-6-10-16/h7-8,11,18-19H,3-6,9-10,12,17H2,1-2H3
InChIKeyHDQWKQAEQPBPGG-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.23
Rot. Bonds6

About 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide

4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide (PubChem CID 120875665) has the molecular formula C16H27N3O4S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
PubChem CID120875665
Molecular FormulaC16H27N3O4S2
Molecular Weight389.54 g/mol
Exact Mass389.14
IUPAC Name4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCC2(N)CCCCCC2)cc1C
InChIInChI=1S/C16H27N3O4S2/c1-13-11-14(7-8-15(13)25(22,23)18-2)24(20,21)19-12-16(17)9-5-3-4-6-10-16/h7-8,11,18-19H,3-6,9-10,12,17H2,1-2H3
InChIKeyHDQWKQAEQPBPGG-UHFFFAOYSA-N
XLogP1.23
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide with MolForge

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Related Compounds

N-[(1-aminocycloheptyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 43598256
N-[(1-aminocyclohexyl)methyl]-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119958873
N-[(1-aminocyclohexyl)methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71757234
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649
N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
CID 119998644
N-[(1-aminocycloheptyl)methyl]-3,5-dimethylbenzenesulfonamide
CID 60776396
N-[(1-aminocycloheptyl)methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119998536
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226
N-[(1-aminocyclohexyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 43598135
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119958709
N-[(1-aminocyclohexyl)methyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 119958872
N-[(1-aminocyclohexyl)methyl]-3-ethoxybenzenesulfonamide
CID 120998690

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide (CID 120875665) is 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)NCC2(N)CCCCCC2)cc1C.
What is the InChIKey of 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
The InChIKey is HDQWKQAEQPBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S2/c1-13-11-14(7-8-15(13)25(22,23)18-2)24(20,21)19-12-16(17)9-5-3-4-6-10-16/h7-8,11,18-19H,3-6,9-10,12,17H2,1-2H3.
What are the key properties of 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide?
4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide has a molecular weight of 389.54 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 120875665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).