(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C25H28N2O4S2 — CID 126031870

IUPAC(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@H](C(=O)NCCSCc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H28N2O4S2/c1-20(25(28)26-17-18-32-19-21-9-5-3-6-10-21)27(33(2,29)30)22-13-15-24(16-14-22)31-23-11-7-4-8-12-23/h3-16,20H,17-19H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyPGFYKZBARYRKOC-HXUWFJFHSA-N
MW484.64 g/mol
LogP4.68
Rot. Bonds11

About (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126031870) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126031870
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC Name(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@H](C(=O)NCCSCc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H28N2O4S2/c1-20(25(28)26-17-18-32-19-21-9-5-3-6-10-21)27(33(2,29)30)22-13-15-24(16-14-22)31-23-11-7-4-8-12-23/h3-16,20H,17-19H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyPGFYKZBARYRKOC-HXUWFJFHSA-N
XLogP4.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2929007
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2283435
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 1079324
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126413449
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185401
N-[(2-methoxyphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 23740639
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185396
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 133162254
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 51342980

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126031870) is (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C[C@H](C(=O)NCCSCc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is PGFYKZBARYRKOC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-20(25(28)26-17-18-32-19-21-9-5-3-6-10-21)27(33(2,29)30)22-13-15-24(16-14-22)31-23-11-7-4-8-12-23/h3-16,20H,17-19H2,1-2H3,(H,26,28)/t20-/m1/s1.
What are the key properties of (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 484.64 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126031870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).