2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide

C14H22ClNO2S2 — CID 102750438

IUPAC2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)C1CCCCCC1
InChIInChI=1S/C14H22ClNO2S2/c1-11-10-19-13(9-15)14(11)20(17,18)16(2)12-7-5-3-4-6-8-12/h10,12H,3-9H2,1-2H3
InChIKeyMKBVRQYJZLRGJI-UHFFFAOYSA-N
MW335.92 g/mol
LogP4.14
Rot. Bonds4

About 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide

2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide (PubChem CID 102750438) has the molecular formula C14H22ClNO2S2 and a molecular weight of 335.92 g/mol. Its IUPAC name is 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide
PubChem CID102750438
Molecular FormulaC14H22ClNO2S2
Molecular Weight335.92 g/mol
Exact Mass335.08
IUPAC Name2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)C1CCCCCC1
InChIInChI=1S/C14H22ClNO2S2/c1-11-10-19-13(9-15)14(11)20(17,18)16(2)12-7-5-3-4-6-8-12/h10,12H,3-9H2,1-2H3
InChIKeyMKBVRQYJZLRGJI-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-N-cyclopropyl-N,4-dimethylthiophene-3-sulfonamide
CID 102750385
2-(chloromethyl)-N-cyclohexyl-N-ethyl-4-methylthiophene-3-sulfonamide
CID 102750332
2-(aminomethyl)-N-(4,4-dimethylcyclohexyl)-N,4-dimethylthiophene-3-sulfonamide
CID 102754394
methyl 3-[cyclopentyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102747971
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 102750419
2-(chloromethyl)-4-methyl-N,N-dipropylthiophene-3-sulfonamide
CID 102750346
N-(cyclohexylmethyl)-2-(hydroxymethyl)-N,4-dimethylthiophene-3-sulfonamide
CID 102749832
2-(chloromethyl)-N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)thiophene-3-sulfonamide
CID 102750604
N,4-dimethyl-2-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)thiophene-3-sulfonamide
CID 102751502
N-cycloheptyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326759
2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide
CID 102750548
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102750440

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide?
The IUPAC name of 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide (CID 102750438) is 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide?
The canonical SMILES for 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide is Cc1csc(CCl)c1S(=O)(=O)N(C)C1CCCCCC1.
What is the InChIKey of 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide?
The InChIKey is MKBVRQYJZLRGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S2/c1-11-10-19-13(9-15)14(11)20(17,18)16(2)12-7-5-3-4-6-8-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide?
2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide has a molecular weight of 335.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide is sourced from PubChem (CID 102750438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).