1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide

C15H25N3O4S2 — CID 119986083

IUPAC1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)NC2CCCCC2CN)c1
InChIInChI=1S/C15H25N3O4S2/c1-18(2)24(21,22)14-8-5-7-13(10-14)23(19,20)17-15-9-4-3-6-12(15)11-16/h5,7-8,10,12,15,17H,3-4,6,9,11,16H2,1-2H3
InChIKeyCAFLBBFMLUQLAD-UHFFFAOYSA-N
MW375.52 g/mol
LogP0.73
Rot. Bonds6

About 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide

1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide (PubChem CID 119986083) has the molecular formula C15H25N3O4S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide
PubChem CID119986083
Molecular FormulaC15H25N3O4S2
Molecular Weight375.52 g/mol
Exact Mass375.13
IUPAC Name1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)NC2CCCCC2CN)c1
InChIInChI=1S/C15H25N3O4S2/c1-18(2)24(21,22)14-8-5-7-13(10-14)23(19,20)17-15-9-4-3-6-12(15)11-16/h5,7-8,10,12,15,17H,3-4,6,9,11,16H2,1-2H3
InChIKeyCAFLBBFMLUQLAD-UHFFFAOYSA-N
XLogP0.73
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylbenzenesulfonamide
CID 119986184
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
3-[[2-(aminomethyl)cyclohexyl]sulfamoyl]-N,N-dimethylbenzamide;hydrochloride
CID 119986214
N-[2-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119986055
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-4-cyanobenzenesulfonamide
CID 97056156
N-[2-(aminomethyl)cyclohexyl]-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 119986408
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
N-[2-(aminomethyl)cyclohexyl]-3,5-difluorobenzenesulfonamide;hydrochloride
CID 119986072
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
CID 119986443
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The IUPAC name of 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide (CID 119986083) is 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The canonical SMILES for 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)NC2CCCCC2CN)c1.
What is the InChIKey of 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The InChIKey is CAFLBBFMLUQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S2/c1-18(2)24(21,22)14-8-5-7-13(10-14)23(19,20)17-15-9-4-3-6-12(15)11-16/h5,7-8,10,12,15,17H,3-4,6,9,11,16H2,1-2H3.
What are the key properties of 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide has a molecular weight of 375.52 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(aminomethyl)cyclohexyl]-3-N,3-N-dimethylbenzene-1,3-disulfonamide is sourced from PubChem (CID 119986083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).