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

C25H28N2O4S — CID 93486883

IUPAC(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-18-10-12-21(13-11-18)19(2)26-25(28)20(3)27(32(4,29)30)22-14-16-24(17-15-22)31-23-8-6-5-7-9-23/h5-17,19-20H,1-4H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyPZXJKEGQAQOEMS-WOJBJXKFSA-N
MW452.58 g/mol
LogP4.82
Rot. Bonds8

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

(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 93486883) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID93486883
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-18-10-12-21(13-11-18)19(2)26-25(28)20(3)27(32(4,29)30)22-14-16-24(17-15-22)31-23-8-6-5-7-9-23/h5-17,19-20H,1-4H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyPZXJKEGQAQOEMS-WOJBJXKFSA-N
XLogP4.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486888
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125086281
(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-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012175
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125087784
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 94012957
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92682168

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 93486883) is (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is PZXJKEGQAQOEMS-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-18-10-12-21(13-11-18)19(2)26-25(28)20(3)27(32(4,29)30)22-14-16-24(17-15-22)31-23-8-6-5-7-9-23/h5-17,19-20H,1-4H3,(H,26,28)/t19-,20-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 452.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 93486883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).