N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide

C15H16ClNO2S — CID 107234034

IUPACN-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2ccc(CCl)cc2)c1
InChIInChI=1S/C15H16ClNO2S/c1-12-3-2-4-15(9-12)20(18,19)17-11-14-7-5-13(10-16)6-8-14/h2-9,17H,10-11H2,1H3
InChIKeyLBXYBOMWNLPPJQ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.21
Rot. Bonds5

About N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide

N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide (PubChem CID 107234034) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide
PubChem CID107234034
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2ccc(CCl)cc2)c1
InChIInChI=1S/C15H16ClNO2S/c1-12-3-2-4-15(9-12)20(18,19)17-11-14-7-5-13(10-16)6-8-14/h2-9,17H,10-11H2,1H3
InChIKeyLBXYBOMWNLPPJQ-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzenesulfonamide
CID 107232038
N-[(4-bromophenyl)methyl]-3-methylbenzenesulfonamide
CID 4994624
N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide
CID 62502158
N-[(3-chloro-4-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 3714590
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
N-[(2,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3680647
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837
N-[(2,4-dichlorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3369728
N-[(2-methoxy-5-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 110779866
N-[(5-chloro-2-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 3596534

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide (CID 107234034) is N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCc2ccc(CCl)cc2)c1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
The InChIKey is LBXYBOMWNLPPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-12-3-2-4-15(9-12)20(18,19)17-11-14-7-5-13(10-16)6-8-14/h2-9,17H,10-11H2,1H3.
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide has a molecular weight of 309.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 107234034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).