3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride

C14H19ClFNO3S — CID 115325505

IUPAC3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCCNC(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C14H19ClFNO3S/c1-10(2)5-3-4-8-17-14(18)12-7-6-11(9-13(12)16)21(15,19)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyMLODSFAELQQBBP-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.31
Rot. Bonds7

About 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride

3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride (PubChem CID 115325505) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
PubChem CID115325505
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCCNC(=O)c1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C14H19ClFNO3S/c1-10(2)5-3-4-8-17-14(18)12-7-6-11(9-13(12)16)21(15,19)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyMLODSFAELQQBBP-UHFFFAOYSA-N
XLogP3.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methyl-N-(5-methylhexyl)benzamide
CID 79790982
3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 113287469
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 64603638
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
2-methyl-N-(5-methylhexyl)-4-sulfamoylbenzamide
CID 115326819
2-fluoro-N-(4-methylpentyl)benzamide
CID 60738338
4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367662
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
2-amino-4-fluoro-N-(7-methyloctyl)benzamide
CID 62075011
5-bromo-2-fluoro-N-(7-methyloctyl)benzamide
CID 63525308

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride (CID 115325505) is 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride is CC(C)CCCCNC(=O)c1ccc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is MLODSFAELQQBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-10(2)5-3-4-8-17-14(18)12-7-6-11(9-13(12)16)21(15,19)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 335.83 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 115325505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).