(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide

C25H28N2O6S2 — CID 125086281

IUPAC(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O6S2/c1-18(20-10-16-24(17-11-20)34(3,29)30)26-25(28)19(2)27(35(4,31)32)21-12-14-23(15-13-21)33-22-8-6-5-7-9-22/h5-19H,1-4H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyVJCCSMPCQLCPBC-MOPGFXCFSA-N
MW516.64 g/mol
LogP3.91
Rot. Bonds9

About (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide

(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 125086281) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID125086281
Molecular FormulaC25H28N2O6S2
Molecular Weight516.64 g/mol
Exact Mass516.14
IUPAC Name(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O6S2/c1-18(20-10-16-24(17-11-20)34(3,29)30)26-25(28)19(2)27(35(4,31)32)21-12-14-23(15-13-21)33-22-8-6-5-7-9-22/h5-19H,1-4H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyVJCCSMPCQLCPBC-MOPGFXCFSA-N
XLogP3.91
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486888
(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486883
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125083726
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125087784
(2R)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28634282
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]propanamide
CID 124549731
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125087700
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 40823158
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 92684693
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92681615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide (CID 125086281) is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide is C[C@@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is VJCCSMPCQLCPBC-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c1-18(20-10-16-24(17-11-20)34(3,29)30)26-25(28)19(2)27(35(4,31)32)21-12-14-23(15-13-21)33-22-8-6-5-7-9-22/h5-19H,1-4H3,(H,26,28)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 516.64 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 125086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).