N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide

C13H27ClN2O2S — CID 106356586

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide
SMILESCC1CCCN(S(=O)(=O)NC(CCCl)C(C)(C)C)C1
InChIInChI=1S/C13H27ClN2O2S/c1-11-6-5-9-16(10-11)19(17,18)15-12(7-8-14)13(2,3)4/h11-12,15H,5-10H2,1-4H3
InChIKeyWQVRQEURYAOFPL-UHFFFAOYSA-N
MW310.89 g/mol
LogP2.60
Rot. Bonds5

About N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide (PubChem CID 106356586) has the molecular formula C13H27ClN2O2S and a molecular weight of 310.89 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide
PubChem CID106356586
Molecular FormulaC13H27ClN2O2S
Molecular Weight310.89 g/mol
Exact Mass310.15
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide
SMILESCC1CCCN(S(=O)(=O)NC(CCCl)C(C)(C)C)C1
InChIInChI=1S/C13H27ClN2O2S/c1-11-6-5-9-16(10-11)19(17,18)15-12(7-8-14)13(2,3)4/h11-12,15H,5-10H2,1-4H3
InChIKeyWQVRQEURYAOFPL-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-[(3-methylpiperidin-1-yl)sulfonylamino]ethyl]piperidine-1-sulfonamide
CID 46595803
N-(3-chloro-2-methylpropyl)-3-methylpiperidine-1-sulfonamide
CID 65036779
N-(5-bromopentan-2-yl)-3-methylpiperidine-1-sulfonamide
CID 114294928
N-(1-amino-4,4-dimethylpentan-3-yl)pyrrolidine-1-sulfonamide
CID 106357464
N-(1-chloro-4,4-dimethylpentan-3-yl)cyclopropanesulfonamide
CID 106356504
(3S)-3-methyl-N-(2-methylpropyl)piperidine-1-sulfonamide
CID 95141775
4-hydroxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 61244989
N-cyclopropyl-3-methylpiperidine-1-sulfonamide
CID 60746010
2-methyl-6-[(3-methylpiperidin-1-yl)sulfonylamino]heptanoic acid
CID 65285279
N-[2-(chloromethyl)cyclohexyl]-3-methylpiperidine-1-sulfonamide
CID 106367836
N-(1-bromo-2-methylbutan-2-yl)-3-methylpiperidine-1-sulfonamide
CID 114293836
(2S)-5-methoxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]-5-oxopentanoic acid
CID 104935653

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide (CID 106356586) is N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide is CC1CCCN(S(=O)(=O)NC(CCCl)C(C)(C)C)C1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide?
The InChIKey is WQVRQEURYAOFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O2S/c1-11-6-5-9-16(10-11)19(17,18)15-12(7-8-14)13(2,3)4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide has a molecular weight of 310.89 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 106356586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).