N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide

C14H12ClF2NO2S — CID 3811491

IUPACN-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2c(F)ccc(F)c2Cl)c1
InChIInChI=1S/C14H12ClF2NO2S/c1-9-3-2-4-10(7-9)21(19,20)18-8-11-12(16)5-6-13(17)14(11)15/h2-7,18H,8H2,1H3
InChIKeyINTKAUOBXMJUEQ-UHFFFAOYSA-N
MW331.77 g/mol
LogP3.41
Rot. Bonds4

About N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide

N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide (PubChem CID 3811491) has the molecular formula C14H12ClF2NO2S and a molecular weight of 331.77 g/mol. Its IUPAC name is N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
PubChem CID3811491
Molecular FormulaC14H12ClF2NO2S
Molecular Weight331.77 g/mol
Exact Mass331.02
IUPAC NameN-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2c(F)ccc(F)c2Cl)c1
InChIInChI=1S/C14H12ClF2NO2S/c1-9-3-2-4-10(7-9)21(19,20)18-8-11-12(16)5-6-13(17)14(11)15/h2-7,18H,8H2,1H3
InChIKeyINTKAUOBXMJUEQ-UHFFFAOYSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(2-chlorophenyl)methanesulfonamide
CID 1502244
N-Benzyl-4-chlorobenzenesulfonamide
CID 346194
N-benzyl-3-chlorobenzene-1-sulfonamide
CID 2405255
N-(2-chlorobenzyl)-4-(methylthio)benzenesulfonamide
CID 2226285
N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2805808
N-(4-fluorobenzyl)-4-methylbenzenesulfonamide
CID 2165167
(E)-N-[(2-chlorophenyl)methyl]-2-phenylethenesulfonamide
CID 5787255
N-[(2,4-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide
CID 2805794
N-benzyl-2-fluorobenzene-1-sulfonamide
CID 697741
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
N-benzyl-3-(trifluoromethyl)benzene-1-sulfonamide
CID 2443202
N-(4-Chloro-benzyl)-benzenesulfonamide
CID 706752

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide (CID 3811491) is N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCc2c(F)ccc(F)c2Cl)c1.
What is the InChIKey of N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide?
The InChIKey is INTKAUOBXMJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO2S/c1-9-3-2-4-10(7-9)21(19,20)18-8-11-12(16)5-6-13(17)14(11)15/h2-7,18H,8H2,1H3.
What are the key properties of N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide?
N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide has a molecular weight of 331.77 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 3811491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).