3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide

C12H19N3O4S2 — CID 61037249

IUPAC3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide
SMILESNC1CCCCC1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H19N3O4S2/c13-11-6-1-2-7-12(11)15-21(18,19)10-5-3-4-9(8-10)20(14,16)17/h3-5,8,11-12,15H,1-2,6-7,13H2,(H2,14,16,17)
InChIKeyCNTPEAWNKDPJDJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.12
Rot. Bonds4

About 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide

3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide (PubChem CID 61037249) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide
PubChem CID61037249
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide
SMILESNC1CCCCC1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H19N3O4S2/c13-11-6-1-2-7-12(11)15-21(18,19)10-5-3-4-9(8-10)20(14,16)17/h3-5,8,11-12,15H,1-2,6-7,13H2,(H2,14,16,17)
InChIKeyCNTPEAWNKDPJDJ-UHFFFAOYSA-N
XLogP-0.12
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide
CID 97168887
N-(2-aminocycloheptyl)-3-methoxybenzenesulfonamide
CID 81259849
N-(2-aminocycloheptyl)-3,4-difluorobenzenesulfonamide
CID 63258756
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-(2-aminocyclopentyl)-3,4-dichlorobenzenesulfonamide
CID 63252169
N-[(1R,2R)-2-aminocyclohexyl]-2,6-dichlorobenzenesulfonamide
CID 93453493
N-[(1R,2R)-2-aminocyclohexyl]-4-[[4-[[(1S,2S)-2-aminocyclohexyl]sulfamoyl]phenyl]disulfanyl]benzenesulfonamide
CID 58915457
3-N-[3-(cyclopropylsulfamoyl)phenyl]benzene-1,3-disulfonamide
CID 18284788
N-(2-aminocyclopentyl)pyridine-3-sulfonamide
CID 63252124
N-(2-aminocyclopentyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 63251986
N-[(1R,2R)-2-aminocyclohexyl]-2,4-dibromobenzenesulfonamide
CID 93453140
3-N-(oxan-4-yl)benzene-1,3-disulfonamide
CID 43610535

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide (CID 61037249) is 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide is NC1CCCCC1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide?
The InChIKey is CNTPEAWNKDPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c13-11-6-1-2-7-12(11)15-21(18,19)10-5-3-4-9(8-10)20(14,16)17/h3-5,8,11-12,15H,1-2,6-7,13H2,(H2,14,16,17).
What are the key properties of 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide?
3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide has a molecular weight of 333.44 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 61037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).