N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide

C22H19ClN2O2S3 — CID 92884126

IUPACN-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/C(Cl)=C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S3/c1-17-12-14-20(15-13-17)30(26,27)25-24-16-21(23)22(28-18-8-4-2-5-9-18)29-19-10-6-3-7-11-19/h2-16,25H,1H3/b24-16+
InChIKeyXBLALUIZAUNYRL-LFVJCYFKSA-N
MW475.06 g/mol
LogP6.25
Rot. Bonds8

About N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 92884126) has the molecular formula C22H19ClN2O2S3 and a molecular weight of 475.06 g/mol. Its IUPAC name is N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide
PubChem CID92884126
Molecular FormulaC22H19ClN2O2S3
Molecular Weight475.06 g/mol
Exact Mass474.03
IUPAC NameN-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/C(Cl)=C(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S3/c1-17-12-14-20(15-13-17)30(26,27)25-24-16-21(23)22(28-18-8-4-2-5-9-18)29-19-10-6-3-7-11-19/h2-16,25H,1H3/b24-16+
InChIKeyXBLALUIZAUNYRL-LFVJCYFKSA-N
XLogP6.25
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
N-(4-methylphenyl)sulfonyl-2-oxoethanehydrazonoyl chloride
CID 57088982
4-methyl-N-[(Z)-3-methylbut-2-enylideneamino]benzenesulfonamide
CID 101106192
[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
CID 162411258
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219
4-chloro-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]benzenesulfonamide
CID 51061578
4-methyl-N-[(Z)-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]methylideneamino]benzenesulfonamide
CID 23661314
N-[(2-benzylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 175789104
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide (CID 92884126) is N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/C(Cl)=C(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is XBLALUIZAUNYRL-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H19ClN2O2S3/c1-17-12-14-20(15-13-17)30(26,27)25-24-16-21(23)22(28-18-8-4-2-5-9-18)29-19-10-6-3-7-11-19/h2-16,25H,1H3/b24-16+.
What are the key properties of N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 475.06 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-chloro-3,3-bis(phenylsulfanyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 92884126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).