4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide

C13H27ClN2O2S — CID 79469875

IUPAC4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide
SMILESCCC(C)CN(CC)S(=O)(=O)N1CCC(CCl)CC1
InChIInChI=1S/C13H27ClN2O2S/c1-4-12(3)11-15(5-2)19(17,18)16-8-6-13(10-14)7-9-16/h12-13H,4-11H2,1-3H3
InChIKeyNMSKNCCOBZUGMR-UHFFFAOYSA-N
MW310.89 g/mol
LogP2.55
Rot. Bonds7

About 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide

4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide (PubChem CID 79469875) has the molecular formula C13H27ClN2O2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide
PubChem CID79469875
Molecular FormulaC13H27ClN2O2S
Molecular Weight310.89 g/mol
Exact Mass310.15
IUPAC Name4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide
SMILESCCC(C)CN(CC)S(=O)(=O)N1CCC(CCl)CC1
InChIInChI=1S/C13H27ClN2O2S/c1-4-12(3)11-15(5-2)19(17,18)16-8-6-13(10-14)7-9-16/h12-13H,4-11H2,1-3H3
InChIKeyNMSKNCCOBZUGMR-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
The IUPAC name of 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide (CID 79469875) is 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide is CCC(C)CN(CC)S(=O)(=O)N1CCC(CCl)CC1.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
The InChIKey is NMSKNCCOBZUGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O2S/c1-4-12(3)11-15(5-2)19(17,18)16-8-6-13(10-14)7-9-16/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide?
4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide has a molecular weight of 310.89 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)piperidine-1-sulfonamide is sourced from PubChem (CID 79469875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).