N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide

C13H27ClN2O2S — CID 55187084

IUPACN-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H27ClN2O2S/c1-3-13(4-2)16(12-9-14)19(17,18)15-10-7-5-6-8-11-15/h13H,3-12H2,1-2H3
InChIKeyCAEIVCGKXZLAKV-UHFFFAOYSA-N
MW310.89 g/mol
LogP2.84
Rot. Bonds7

About N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide

N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide (PubChem CID 55187084) has the molecular formula C13H27ClN2O2S and a molecular weight of 310.89 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide
PubChem CID55187084
Molecular FormulaC13H27ClN2O2S
Molecular Weight310.89 g/mol
Exact Mass310.15
IUPAC NameN-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H27ClN2O2S/c1-3-13(4-2)16(12-9-14)19(17,18)15-10-7-5-6-8-11-15/h13H,3-12H2,1-2H3
InChIKeyCAEIVCGKXZLAKV-UHFFFAOYSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide (CID 55187084) is N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide is CCC(CC)N(CCCl)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide?
The InChIKey is CAEIVCGKXZLAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O2S/c1-3-13(4-2)16(12-9-14)19(17,18)15-10-7-5-6-8-11-15/h13H,3-12H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide?
N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide has a molecular weight of 310.89 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide is sourced from PubChem (CID 55187084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).