3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride

C13H14ClNO3S — CID 116644219

IUPAC3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride
SMILESCC#CCCNC(=O)c1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H14ClNO3S/c1-3-4-5-8-15-13(16)12-7-6-11(9-10(12)2)19(14,17)18/h6-7,9H,5,8H2,1-2H3,(H,15,16)
InChIKeySHJNSZKFTPBDDZ-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.07
Rot. Bonds4

About 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride

3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride (PubChem CID 116644219) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride
PubChem CID116644219
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride
SMILESCC#CCCNC(=O)c1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C13H14ClNO3S/c1-3-4-5-8-15-13(16)12-7-6-11(9-10(12)2)19(14,17)18/h6-7,9H,5,8H2,1-2H3,(H,15,16)
InChIKeySHJNSZKFTPBDDZ-UHFFFAOYSA-N
XLogP2.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-but-3-enoxyethylcarbamoyl)-3-methylbenzenesulfonyl chloride
CID 106398497
4-[(2-methoxy-2-methylpropyl)carbamoyl]-3-methylbenzenesulfonyl chloride
CID 104761583
4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride
CID 61292327
2,4-dibromo-N-pent-3-ynylbenzamide
CID 104581244
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098
3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
3-methyl-4-(5-methylhexan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 63927112
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
2,5-difluoro-N-pent-3-ynylbenzamide
CID 115977378
6-methyl-4-oxo-N-pent-3-ynyl-1H-pyridine-3-carboxamide
CID 104581008
3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 106398501

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride (CID 116644219) is 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride is CC#CCCNC(=O)c1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is SHJNSZKFTPBDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-3-4-5-8-15-13(16)12-7-6-11(9-10(12)2)19(14,17)18/h6-7,9H,5,8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride?
3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 299.78 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 116644219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).