3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride

C13H14ClNO3S2 — CID 106428451

IUPAC3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride
SMILESC#CCSCCNC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H14ClNO3S2/c1-3-5-19-6-4-15-13(16)11-7-10(2)8-12(9-11)20(14,17)18/h1,7-9H,4-6H2,2H3,(H,15,16)
InChIKeyVFBMXKJMKQWXRZ-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.02
Rot. Bonds6

About 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride

3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 106428451) has the molecular formula C13H14ClNO3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride
PubChem CID106428451
Molecular FormulaC13H14ClNO3S2
Molecular Weight331.85 g/mol
Exact Mass331.01
IUPAC Name3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride
SMILESC#CCSCCNC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H14ClNO3S2/c1-3-5-19-6-4-15-13(16)11-7-10(2)8-12(9-11)20(14,17)18/h1,7-9H,4-6H2,2H3,(H,15,16)
InChIKeyVFBMXKJMKQWXRZ-UHFFFAOYSA-N
XLogP2.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 65368215
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
CID 113240176
4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
N-but-3-ynyl-3-chloro-5-methylbenzamide
CID 81002293
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
3-methyl-N-(2-methylsulfonylethyl)-5-sulfamoylbenzamide
CID 65386461
5-amino-2-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridine-3-carboxamide
CID 114187151
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride (CID 106428451) is 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride is C#CCSCCNC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is VFBMXKJMKQWXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S2/c1-3-5-19-6-4-15-13(16)11-7-10(2)8-12(9-11)20(14,17)18/h1,7-9H,4-6H2,2H3,(H,15,16).
What are the key properties of 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride?
3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 331.85 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 106428451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).