2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C11H13ClF3NO3S — CID 115522640

IUPAC2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cc(CO)ccc1Cl
InChIInChI=1S/C11H13ClF3NO3S/c12-9-3-2-8(7-17)6-10(9)20(18,19)16-5-1-4-11(13,14)15/h2-3,6,16-17H,1,4-5,7H2
InChIKeyWCLVDVFJFPQLDA-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.45
Rot. Bonds6

About 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 115522640) has the molecular formula C11H13ClF3NO3S and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID115522640
Molecular FormulaC11H13ClF3NO3S
Molecular Weight331.74 g/mol
Exact Mass331.03
IUPAC Name2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cc(CO)ccc1Cl
InChIInChI=1S/C11H13ClF3NO3S/c12-9-3-2-8(7-17)6-10(9)20(18,19)16-5-1-4-11(13,14)15/h2-3,6,16-17H,1,4-5,7H2
InChIKeyWCLVDVFJFPQLDA-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115522718
2-fluoro-4-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79187804
5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522646
2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001069
2-chloro-N-(2-cyclopropylpropan-2-yl)-5-(hydroxymethyl)benzenesulfonamide
CID 106001141
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
4-amino-2,6-dichloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515168
5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519
2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115522582
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 106053951
4-[(2,5-dichlorophenyl)sulfonylamino]butanethioamide
CID 62668104
N-(3-bromopropyl)-2,5-dichlorobenzenesulfonamide
CID 43167077

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 115522640) is 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is O=S(=O)(NCCCC(F)(F)F)c1cc(CO)ccc1Cl.
What is the InChIKey of 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is WCLVDVFJFPQLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3S/c12-9-3-2-8(7-17)6-10(9)20(18,19)16-5-1-4-11(13,14)15/h2-3,6,16-17H,1,4-5,7H2.
What are the key properties of 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 331.74 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 115522640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).