2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

C14H18ClNO4S — CID 65370400

IUPAC2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)(C)CNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C14H18ClNO4S/c1-14(2,3)8-16-13(17)12-7-9-6-10(21(15,18)19)4-5-11(9)20-12/h4-6,12H,7-8H2,1-3H3,(H,16,17)
InChIKeyVJZUUQRMKKEORR-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.08
Rot. Bonds3

About 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65370400) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65370400
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)(C)CNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C14H18ClNO4S/c1-14(2,3)8-16-13(17)12-7-9-6-10(21(15,18)19)4-5-11(9)20-12/h4-6,12H,7-8H2,1-3H3,(H,16,17)
InChIKeyVJZUUQRMKKEORR-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65368048
2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65367714
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 65398834
N-(2-amino-2-ethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119643716
N-(cyclopropylmethyl)-5-sulfamoyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 65374640
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 113295190
N-(4-chloro-2,2-dimethylbutyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114149349
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106141090
(2S)-5-fluoro-N-[2-methyl-2-[(2R)-oxan-2-yl]propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 96541205
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43500568
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65370400) is 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is CC(C)(C)CNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1.
What is the InChIKey of 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is VJZUUQRMKKEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-14(2,3)8-16-13(17)12-7-9-6-10(21(15,18)19)4-5-11(9)20-12/h4-6,12H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65370400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).