2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride

C14H22ClNO3S2 — CID 115994049

IUPAC2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride
SMILESCc1sc(C(=O)NC(C)(C)CC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H22ClNO3S2/c1-9-11(21(15,18)19)7-10(20-9)12(17)16-14(5,6)8-13(2,3)4/h7H,8H2,1-6H3,(H,16,17)
InChIKeyPHRQTDYUSWDRQR-UHFFFAOYSA-N
MW351.92 g/mol
LogP3.93
Rot. Bonds4

About 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride

2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride (PubChem CID 115994049) has the molecular formula C14H22ClNO3S2 and a molecular weight of 351.92 g/mol. Its IUPAC name is 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride
PubChem CID115994049
Molecular FormulaC14H22ClNO3S2
Molecular Weight351.92 g/mol
Exact Mass351.07
IUPAC Name2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride
SMILESCc1sc(C(=O)NC(C)(C)CC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H22ClNO3S2/c1-9-11(21(15,18)19)7-10(20-9)12(17)16-14(5,6)8-13(2,3)4/h7H,8H2,1-6H3,(H,16,17)
InChIKeyPHRQTDYUSWDRQR-UHFFFAOYSA-N
XLogP3.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 112676712
5-(2-cyclopropylethylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676774
2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride
CID 115994051
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
2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophene-3-sulfonyl chloride
CID 106219395
5-[(1-ethylcyclopropyl)methylcarbamoyl]-2-methylthiophene-3-sulfonyl chloride
CID 114102246
2-methyl-5-(2-propan-2-yloxyethylcarbamoyl)thiophene-3-sulfonyl chloride
CID 104766618
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide
CID 79978044
2-methyl-5-[(2-methylcyclopentyl)methylcarbamoyl]thiophene-3-sulfonyl chloride
CID 107421002
N-(2,2-dimethylpropyl)-5-methyl-4-sulfamoylthiophene-2-carboxamide
CID 112689693

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride?
The IUPAC name of 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride (CID 115994049) is 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride.
What is the SMILES notation for 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride?
The canonical SMILES for 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride is Cc1sc(C(=O)NC(C)(C)CC(C)(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride?
The InChIKey is PHRQTDYUSWDRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S2/c1-9-11(21(15,18)19)7-10(20-9)12(17)16-14(5,6)8-13(2,3)4/h7H,8H2,1-6H3,(H,16,17).
What are the key properties of 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride?
2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride has a molecular weight of 351.92 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)thiophene-3-sulfonyl chloride is sourced from PubChem (CID 115994049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).