3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide

C10H21ClN2O4S2 — CID 79586175

IUPAC3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H21ClN2O4S2/c1-9(7-11)8-19(16,17)12-10-3-5-13(6-4-10)18(2,14)15/h9-10,12H,3-8H2,1-2H3
InChIKeyQEHSOMLTMYQJSF-UHFFFAOYSA-N
MW332.88 g/mol
LogP0.20
Rot. Bonds6

About 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide

3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide (PubChem CID 79586175) has the molecular formula C10H21ClN2O4S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide
PubChem CID79586175
Molecular FormulaC10H21ClN2O4S2
Molecular Weight332.88 g/mol
Exact Mass332.06
IUPAC Name3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H21ClN2O4S2/c1-9(7-11)8-19(16,17)12-10-3-5-13(6-4-10)18(2,14)15/h9-10,12H,3-8H2,1-2H3
InChIKeyQEHSOMLTMYQJSF-UHFFFAOYSA-N
XLogP0.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-hydroxycyclohexyl)-2-methylpropane-1-sulfonamide
CID 79586087
3-chloro-2-methyl-N-(1-methylpiperidin-3-yl)propane-1-sulfonamide
CID 79585064
3-chloro-N-(3,3-dimethylcyclopentyl)-2-methylpropane-1-sulfonamide
CID 114550633
3-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2-methylpropane-1-sulfonamide
CID 107854554
N-heptan-4-yl-1-methylsulfonylpiperidin-4-amine
CID 43628807
1-(2-methylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)methanesulfonamide
CID 110714984
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
CID 79588967
N,N-diethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanamide
CID 43628998
N-(4-methylpentyl)-1-methylsulfonylpiperidin-4-amine
CID 81302082
1-[(1-methylsulfonylpiperidin-4-yl)amino]butan-2-ol
CID 60887095
3-chloro-N-(2-cyclopropylethyl)-2-methylpropane-1-sulfonamide
CID 79588548
N-(1-benzylpiperidin-4-yl)-3-methoxy-2-methylpropane-1-sulfonamide
CID 136532330

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide (CID 79586175) is 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide?
The InChIKey is QEHSOMLTMYQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN2O4S2/c1-9(7-11)8-19(16,17)12-10-3-5-13(6-4-10)18(2,14)15/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide has a molecular weight of 332.88 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide is sourced from PubChem (CID 79586175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).