N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide

C22H22ClNO2S — CID 3844822

IUPACN,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)cc1Cl
InChIInChI=1S/C22H22ClNO2S/c1-17-14-22(18(2)13-21(17)23)27(25,26)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyAYOIXYAFURXFQS-UHFFFAOYSA-N
MW399.94 g/mol
LogP5.35
Rot. Bonds6

About N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide

N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide (PubChem CID 3844822) has the molecular formula C22H22ClNO2S and a molecular weight of 399.94 g/mol. Its IUPAC name is N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide
PubChem CID3844822
Molecular FormulaC22H22ClNO2S
Molecular Weight399.94 g/mol
Exact Mass399.11
IUPAC NameN,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)cc1Cl
InChIInChI=1S/C22H22ClNO2S/c1-17-14-22(18(2)13-21(17)23)27(25,26)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyAYOIXYAFURXFQS-UHFFFAOYSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
4-chloro-2,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 3790089
N-benzyl-2-chloro-N-propylbenzenesulfonamide
CID 134017133
4-amino-N-benzyl-N-ethyl-2-methylbenzenesulfonamide
CID 43258809
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272
N-benzyl-N-(furan-2-ylmethyl)-2,5-dimethylbenzenesulfonamide
CID 2563703
N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
N-benzyl-2-chloro-N-(2-chloroethyl)benzenesulfonamide
CID 63396801
N-(3-aminopropyl)-N-benzyl-2,5-dimethylbenzenesulfonamide
CID 120664269
4-chloro-N-(2-methoxyethyl)-2,5-dimethyl-N-propylbenzenesulfonamide
CID 3868959
1-chloro-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,5-dimethylbenzene
CID 19736981
3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 143911703

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide (CID 3844822) is N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)cc1Cl.
What is the InChIKey of N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide?
The InChIKey is AYOIXYAFURXFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2S/c1-17-14-22(18(2)13-21(17)23)27(25,26)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide?
N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide has a molecular weight of 399.94 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 3844822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).