2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide

C12H16ClN3O2S2 — CID 102750644

IUPAC2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)Cc1nccn1C
InChIInChI=1S/C12H16ClN3O2S2/c1-9-8-19-10(6-13)12(9)20(17,18)16(3)7-11-14-4-5-15(11)2/h4-5,8H,6-7H2,1-3H3
InChIKeyOCQQQRGPEDCSME-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.35
Rot. Bonds5

About 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide

2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide (PubChem CID 102750644) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide
PubChem CID102750644
Molecular FormulaC12H16ClN3O2S2
Molecular Weight333.87 g/mol
Exact Mass333.04
IUPAC Name2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)Cc1nccn1C
InChIInChI=1S/C12H16ClN3O2S2/c1-9-8-19-10(6-13)12(9)20(17,18)16(3)7-11-14-4-5-15(11)2/h4-5,8H,6-7H2,1-3H3
InChIKeyOCQQQRGPEDCSME-UHFFFAOYSA-N
XLogP2.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide?
The IUPAC name of 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide (CID 102750644) is 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide is Cc1csc(CCl)c1S(=O)(=O)N(C)Cc1nccn1C.
What is the InChIKey of 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide?
The InChIKey is OCQQQRGPEDCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S2/c1-9-8-19-10(6-13)12(9)20(17,18)16(3)7-11-14-4-5-15(11)2/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide?
2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide has a molecular weight of 333.87 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 102750644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).