N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide

C22H20N2O3S2 — CID 16754095

IUPACN-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc([S@](=O)c2ccccc2[C@@H](C#N)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O3S2/c1-16-7-11-18(12-8-16)28(25)22-6-4-3-5-20(22)21(15-23)24-29(26,27)19-13-9-17(2)10-14-19/h3-14,21,24H,1-2H3/t21-,28+/m1/s1
InChIKeyOYVSGHMEFQFNOD-PIKZIKFNSA-N
MW424.55 g/mol
LogP4.01
Rot. Bonds6

About N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide

N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 16754095) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID16754095
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC NameN-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc([S@](=O)c2ccccc2[C@@H](C#N)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O3S2/c1-16-7-11-18(12-8-16)28(25)22-6-4-3-5-20(22)21(15-23)24-29(26,27)19-13-9-17(2)10-14-19/h3-14,21,24H,1-2H3/t21-,28+/m1/s1
InChIKeyOYVSGHMEFQFNOD-PIKZIKFNSA-N
XLogP4.01
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 135070993
(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile
CID 16754003
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
CID 62705083
(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
CID 102292041
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
N,4-dimethyl-N-[2-(4-methylphenyl)sulfinylphenyl]benzenesulfonamide
CID 100925407
N-[cyano-(2-methylphenyl)methyl]methanesulfonamide
CID 82114947

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide (CID 16754095) is N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc([S@](=O)c2ccccc2[C@@H](C#N)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is OYVSGHMEFQFNOD-PIKZIKFNSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-16-7-11-18(12-8-16)28(25)22-6-4-3-5-20(22)21(15-23)24-29(26,27)19-13-9-17(2)10-14-19/h3-14,21,24H,1-2H3/t21-,28+/m1/s1.
What are the key properties of N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide?
N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 424.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16754095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).