(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

C20H25ClN2O3S2 — CID 126413449

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O3S2/c1-15-4-6-17(7-5-15)14-27-13-12-22-20(24)16(2)23(28(3,25)26)19-10-8-18(21)9-11-19/h4-11,16H,12-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyNAZHIXFPIXSMFH-INIZCTEOSA-N
MW441.02 g/mol
LogP3.85
Rot. Bonds9

About (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 126413449) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
PubChem CID126413449
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCc1ccc(CSCCNC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25ClN2O3S2/c1-15-4-6-17(7-5-15)14-27-13-12-22-20(24)16(2)23(28(3,25)26)19-10-8-18(21)9-11-19/h4-11,16H,12-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyNAZHIXFPIXSMFH-INIZCTEOSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132672533
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2929007
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
(2R)-N-butyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 126415319
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2283435
(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2232282
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 2914504
2-(4-ethyl-N-methylsulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 132671606
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126416334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide (CID 126413449) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is Cc1ccc(CSCCNC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is NAZHIXFPIXSMFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-15-4-6-17(7-5-15)14-27-13-12-22-20(24)16(2)23(28(3,25)26)19-10-8-18(21)9-11-19/h4-11,16H,12-14H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 441.02 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 126413449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).