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

C14H18ClNO4S — CID 65367714

IUPAC2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)CCNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C14H18ClNO4S/c1-9(2)5-6-16-14(17)13-8-10-7-11(21(15,18)19)3-4-12(10)20-13/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyDXLOQPDVVDMFAV-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.08
Rot. Bonds5

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

2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65367714) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65367714
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)CCNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C14H18ClNO4S/c1-9(2)5-6-16-14(17)13-8-10-7-11(21(15,18)19)3-4-12(10)20-13/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyDXLOQPDVVDMFAV-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-(2,2-dimethylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65370400
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-(cyclopropylmethyl)-5-sulfamoyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 65374640
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
5-chloro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47123343
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096571
5-(4-methylpiperidin-1-yl)sulfonyl-N-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70985363
5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70985408

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65367714) is 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is CC(C)CCNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1.
What is the InChIKey of 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is DXLOQPDVVDMFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9(2)5-6-16-14(17)13-8-10-7-11(21(15,18)19)3-4-12(10)20-13/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65367714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).