2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide

C12H14ClNO2S3 — CID 102750411

IUPAC2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H14ClNO2S3/c1-9-7-18-11(5-13)12(9)19(15,16)14(2)6-10-3-4-17-8-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMKCQBAIGTSMYLN-UHFFFAOYSA-N
MW335.90 g/mol
LogP3.68
Rot. Bonds5

About 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide

2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide (PubChem CID 102750411) has the molecular formula C12H14ClNO2S3 and a molecular weight of 335.90 g/mol. Its IUPAC name is 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide
PubChem CID102750411
Molecular FormulaC12H14ClNO2S3
Molecular Weight335.90 g/mol
Exact Mass334.99
IUPAC Name2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H14ClNO2S3/c1-9-7-18-11(5-13)12(9)19(15,16)14(2)6-10-3-4-17-8-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMKCQBAIGTSMYLN-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 53.68
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-(thiophen-3-ylmethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide (CID 102750411) is 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide is Cc1csc(CCl)c1S(=O)(=O)N(C)Cc1ccsc1.
What is the InChIKey of 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide?
The InChIKey is MKCQBAIGTSMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S3/c1-9-7-18-11(5-13)12(9)19(15,16)14(2)6-10-3-4-17-8-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide?
2-(chloromethyl)-N,4-dimethyl-N-(thiophen-3-ylmethyl)thiophene-3-sulfonamide has a molecular weight of 335.90 g/mol, XLogP of 3.68, 5 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-(thiophen-3-ylmethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 102750411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).