2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide

C13H21ClN2O2S2 — CID 102750658

IUPAC2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)CCN1CCCC1
InChIInChI=1S/C13H21ClN2O2S2/c1-11-10-19-12(9-14)13(11)20(17,18)15(2)7-8-16-5-3-4-6-16/h10H,3-9H2,1-2H3
InChIKeyCPUGCZYMEWAYSQ-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.51
Rot. Bonds6

About 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide

2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide (PubChem CID 102750658) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide
PubChem CID102750658
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)CCN1CCCC1
InChIInChI=1S/C13H21ClN2O2S2/c1-11-10-19-12(9-14)13(11)20(17,18)15(2)7-8-16-5-3-4-6-16/h10H,3-9H2,1-2H3
InChIKeyCPUGCZYMEWAYSQ-UHFFFAOYSA-N
XLogP2.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide (CID 102750658) is 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide is Cc1csc(CCl)c1S(=O)(=O)N(C)CCN1CCCC1.
What is the InChIKey of 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide?
The InChIKey is CPUGCZYMEWAYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-11-10-19-12(9-14)13(11)20(17,18)15(2)7-8-16-5-3-4-6-16/h10H,3-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide?
2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide has a molecular weight of 336.91 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 102750658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).