2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride

C10H14ClNO5S3 — CID 115994051

IUPAC2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride
SMILESCc1sc(C(=O)NCCCS(C)(=O)=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H14ClNO5S3/c1-7-9(20(11,16)17)6-8(18-7)10(13)12-4-3-5-19(2,14)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyNRIJJOLDPHKTAQ-UHFFFAOYSA-N
MW359.88 g/mol
LogP1.15
Rot. Bonds6

About 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride

2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride (PubChem CID 115994051) has the molecular formula C10H14ClNO5S3 and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride
PubChem CID115994051
Molecular FormulaC10H14ClNO5S3
Molecular Weight359.88 g/mol
Exact Mass358.97
IUPAC Name2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride
SMILESCc1sc(C(=O)NCCCS(C)(=O)=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H14ClNO5S3/c1-7-9(20(11,16)17)6-8(18-7)10(13)12-4-3-5-19(2,14)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyNRIJJOLDPHKTAQ-UHFFFAOYSA-N
XLogP1.15
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-cyclopropylethylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676774
2-methyl-5-(2-propan-2-yloxyethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 104766618
2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 112676712
5-[(1-ethylcyclopropyl)methylcarbamoyl]-2-methylthiophene-3-sulfonyl chloride
CID 114102246
2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride
CID 115994049
2-methyl-5-[(2-methylcyclopentyl)methylcarbamoyl]thiophene-3-sulfonyl chloride
CID 107421002
2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
CID 65370576
2-methyl-5-(3-methylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride
CID 112676745
2-methoxyethyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676797
5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676753
1-methyl-5-(3-methylsulfonylpropylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65367473
N-(3-hydroxypropyl)-4,5-dimethylthiophene-2-carboxamide
CID 43391417

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride?
The IUPAC name of 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride (CID 115994051) is 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride.
What is the SMILES notation for 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride?
The canonical SMILES for 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride is Cc1sc(C(=O)NCCCS(C)(=O)=O)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride?
The InChIKey is NRIJJOLDPHKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO5S3/c1-7-9(20(11,16)17)6-8(18-7)10(13)12-4-3-5-19(2,14)15/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride?
2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride has a molecular weight of 359.88 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride is sourced from PubChem (CID 115994051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).