N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide

C28H25ClN2O3S2 — CID 21168789

IUPACN-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H25ClN2O3S2/c1-19-8-16-25(17-9-19)36(33,34)31-22-12-14-24(15-13-22)35-27(21-6-4-3-5-7-21)28(32)30-23-11-10-20(2)26(29)18-23/h3-18,27,31H,1-2H3,(H,30,32)
InChIKeyPJVSMHRQIPHREX-UHFFFAOYSA-N
MW537.11 g/mol
LogP7.23
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide

N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 21168789) has the molecular formula C28H25ClN2O3S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID21168789
Molecular FormulaC28H25ClN2O3S2
Molecular Weight537.11 g/mol
Exact Mass536.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H25ClN2O3S2/c1-19-8-16-25(17-9-19)36(33,34)31-22-12-14-24(15-13-22)35-27(21-6-4-3-5-7-21)28(32)30-23-11-10-20(2)26(29)18-23/h3-18,27,31H,1-2H3,(H,30,32)
InChIKeyPJVSMHRQIPHREX-UHFFFAOYSA-N
XLogP7.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.11
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2953057
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 21168898
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 23098993
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 23100322
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2-chlorophenyl)-2-phenylacetamide
CID 23100906
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(3-chloro-2-methylphenyl)-2-phenylacetamide
CID 21167685
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 21169748
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
CID 21169527
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-phenoxyphenyl)-2-phenylacetamide
CID 21170426
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide (CID 21168789) is N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide is Cc1ccc(S(=O)(=O)Nc2ccc(SC(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)cc2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is PJVSMHRQIPHREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3S2/c1-19-8-16-25(17-9-19)36(33,34)31-22-12-14-24(15-13-22)35-27(21-6-4-3-5-7-21)28(32)30-23-11-10-20(2)26(29)18-23/h3-18,27,31H,1-2H3,(H,30,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide?
N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 537.11 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 21168789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).