5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide

C11H18ClNO2S3 — CID 112667165

IUPAC5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(CCl)sc1C
InChIInChI=1S/C11H18ClNO2S3/c1-8(7-16-4)13(3)18(14,15)11-5-10(6-12)17-9(11)2/h5,8H,6-7H2,1-4H3
InChIKeyJIYPPNLIDDAQNL-UHFFFAOYSA-N
MW327.92 g/mol
LogP3.17
Rot. Bonds6

About 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide

5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide (PubChem CID 112667165) has the molecular formula C11H18ClNO2S3 and a molecular weight of 327.92 g/mol. Its IUPAC name is 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
PubChem CID112667165
Molecular FormulaC11H18ClNO2S3
Molecular Weight327.92 g/mol
Exact Mass327.02
IUPAC Name5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(CCl)sc1C
InChIInChI=1S/C11H18ClNO2S3/c1-8(7-16-4)13(3)18(14,15)11-5-10(6-12)17-9(11)2/h5,8H,6-7H2,1-4H3
InChIKeyJIYPPNLIDDAQNL-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.92
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988222
1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine
CID 103504222
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82746154
5-(ethylaminomethyl)-N,4-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-2-sulfonamide
CID 115988589
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 71997523
N,4-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)thiophene-2-sulfonamide
CID 115988696
3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
N-methyl-2-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
CID 112667445
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
2,5-dichloro-N-(1-chloropropan-2-yl)-N-methylthiophene-3-sulfonamide
CID 104556518
4-amino-N-methyl-N-(1-methylsulfanylpropan-2-yl)thiophene-2-sulfonamide
CID 112656690
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide?
The IUPAC name of 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide (CID 112667165) is 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide?
The canonical SMILES for 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide is CSCC(C)N(C)S(=O)(=O)c1cc(CCl)sc1C.
What is the InChIKey of 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide?
The InChIKey is JIYPPNLIDDAQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2S3/c1-8(7-16-4)13(3)18(14,15)11-5-10(6-12)17-9(11)2/h5,8H,6-7H2,1-4H3.
What are the key properties of 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide?
5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide has a molecular weight of 327.92 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 112667165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).