5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride

C12H18ClNO3S2 — CID 112676753

IUPAC5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)c(C)s1
InChIInChI=1S/C12H18ClNO3S2/c1-4-6-9(5-2)14-12(15)10-7-11(8(3)18-10)19(13,16)17/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyXVQMGEZQHQFATK-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.29
Rot. Bonds6

About 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride

5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride (PubChem CID 112676753) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
PubChem CID112676753
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)c(C)s1
InChIInChI=1S/C12H18ClNO3S2/c1-4-6-9(5-2)14-12(15)10-7-11(8(3)18-10)19(13,16)17/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyXVQMGEZQHQFATK-UHFFFAOYSA-N
XLogP3.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(3-methylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride
CID 112676745
2-methoxyethyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676797
N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 114294744
4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676798
2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride
CID 115994049
2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 112676712
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
5-(2-cyclopropylethylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676774
2-methyl-5-(2-propan-2-yloxyethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 104766618
5-[(1-ethylcyclopropyl)methylcarbamoyl]-2-methylthiophene-3-sulfonyl chloride
CID 114102246
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride
CID 115994051

Frequently Asked Questions

What is the IUPAC name of 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride?
The IUPAC name of 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride (CID 112676753) is 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride.
What is the SMILES notation for 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride?
The canonical SMILES for 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride is CCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)c(C)s1.
What is the InChIKey of 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride?
The InChIKey is XVQMGEZQHQFATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-4-6-9(5-2)14-12(15)10-7-11(8(3)18-10)19(13,16)17/h7,9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride?
5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride has a molecular weight of 323.87 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride is sourced from PubChem (CID 112676753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).