N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

C22H22ClNO3S2 — CID 100718396

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c(C)c1C
InChIInChI=1S/C22H22ClNO3S2/c1-15-16(2)22(13-12-20(15)27-3)29(25,26)24-19-6-4-5-7-21(19)28-14-17-8-10-18(23)11-9-17/h4-13,24H,14H2,1-3H3
InChIKeyRBFZVNUHCUCAAS-UHFFFAOYSA-N
MW448.01 g/mol
LogP6.06
Rot. Bonds7

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (PubChem CID 100718396) has the molecular formula C22H22ClNO3S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
PubChem CID100718396
Molecular FormulaC22H22ClNO3S2
Molecular Weight448.01 g/mol
Exact Mass447.07
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c(C)c1C
InChIInChI=1S/C22H22ClNO3S2/c1-15-16(2)22(13-12-20(15)27-3)29(25,26)24-19-6-4-5-7-21(19)28-14-17-8-10-18(23)11-9-17/h4-13,24H,14H2,1-3H3
InChIKeyRBFZVNUHCUCAAS-UHFFFAOYSA-N
XLogP6.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 100692131
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-3-methylbenzamide
CID 100763591
N-benzhydryl-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100668632
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221077
N-(2,6-difluorophenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 99490419
N-(2,6-dimethylphenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 99490430
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892860
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43897680
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732919
4-methoxy-2,3-dimethyl-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 100550950
2,3-dichloro-N-[2-(4-chlorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 166324500
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]formamide
CID 168651013

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (CID 100718396) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c(C)c1C.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The InChIKey is RBFZVNUHCUCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S2/c1-15-16(2)22(13-12-20(15)27-3)29(25,26)24-19-6-4-5-7-21(19)28-14-17-8-10-18(23)11-9-17/h4-13,24H,14H2,1-3H3.
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide has a molecular weight of 448.01 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 100718396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).