N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide

C12H27N3O2S — CID 99628716

IUPACN-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide
SMILESCCCC[C@@H](CN)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H27N3O2S/c1-2-3-8-12(11-13)14-18(16,17)15-9-6-4-5-7-10-15/h12,14H,2-11,13H2,1H3/t12-/m0/s1
InChIKeyYVGHMYYLVQDWME-LBPRGKRZSA-N
MW277.43 g/mol
LogP1.21
Rot. Bonds7

About N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide

N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide (PubChem CID 99628716) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide
PubChem CID99628716
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide
SMILESCCCC[C@@H](CN)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H27N3O2S/c1-2-3-8-12(11-13)14-18(16,17)15-9-6-4-5-7-10-15/h12,14H,2-11,13H2,1H3/t12-/m0/s1
InChIKeyYVGHMYYLVQDWME-LBPRGKRZSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide?
The IUPAC name of N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide (CID 99628716) is N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide?
The canonical SMILES for N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide is CCCC[C@@H](CN)NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide?
The InChIKey is YVGHMYYLVQDWME-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-2-3-8-12(11-13)14-18(16,17)15-9-6-4-5-7-10-15/h12,14H,2-11,13H2,1H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide?
N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide has a molecular weight of 277.43 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide is sourced from PubChem (CID 99628716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).