2-(2-aminoazepan-1-yl)sulfonylbenzonitrile

C13H17N3O2S — CID 64560346

IUPAC2-(2-aminoazepan-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCCCC1N
InChIInChI=1S/C13H17N3O2S/c14-10-11-6-3-4-7-12(11)19(17,18)16-9-5-1-2-8-13(16)15/h3-4,6-7,13H,1-2,5,8-9,15H2
InChIKeyDVUXBRXTEJUCRW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.41
Rot. Bonds2

About 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile

2-(2-aminoazepan-1-yl)sulfonylbenzonitrile (PubChem CID 64560346) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(2-aminoazepan-1-yl)sulfonylbenzonitrile
PubChem CID64560346
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-(2-aminoazepan-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCCCC1N
InChIInChI=1S/C13H17N3O2S/c14-10-11-6-3-4-7-12(11)19(17,18)16-9-5-1-2-8-13(16)15/h3-4,6-7,13H,1-2,5,8-9,15H2
InChIKeyDVUXBRXTEJUCRW-UHFFFAOYSA-N
XLogP1.41
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 3523290
1-(2-bromophenyl)sulfonylpiperidin-2-amine
CID 43123733
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 43123375
2-(4-amino-3-oxoazepan-1-yl)sulfonylbenzonitrile
CID 18445246
2-(2,4-dimethylpiperidin-1-yl)sulfonylbenzonitrile
CID 62330010
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
1-(2-cyanophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742375
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile
CID 161452470
1-(benzenesulfonyl)pyrrolidin-2-amine
CID 19623298
N-[(1R,2R)-2-aminocyclohexyl]-2-cyanobenzenesulfonamide
CID 93453364
3-[2-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844957

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile (CID 64560346) is 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCCCCC1N.
What is the InChIKey of 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile?
The InChIKey is DVUXBRXTEJUCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-10-11-6-3-4-7-12(11)19(17,18)16-9-5-1-2-8-13(16)15/h3-4,6-7,13H,1-2,5,8-9,15H2.
What are the key properties of 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile?
2-(2-aminoazepan-1-yl)sulfonylbenzonitrile has a molecular weight of 279.36 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoazepan-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 64560346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).