(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

C27H32N2O4S — CID 125087784

IUPAC(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C27H32N2O4S/c1-18-16-20(3)26(17-19(18)2)21(4)28-27(30)22(5)29(34(6,31)32)23-12-14-25(15-13-23)33-24-10-8-7-9-11-24/h7-17,21-22H,1-6H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyZALRUGRFQSUAQJ-YADHBBJMSA-N
MW480.63 g/mol
LogP5.44
Rot. Bonds8

About (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (PubChem CID 125087784) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
PubChem CID125087784
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C27H32N2O4S/c1-18-16-20(3)26(17-19(18)2)21(4)28-27(30)22(5)29(34(6,31)32)23-12-14-25(15-13-23)33-24-10-8-7-9-11-24/h7-17,21-22H,1-6H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyZALRUGRFQSUAQJ-YADHBBJMSA-N
XLogP5.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.44
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
(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486883
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125086281
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 2943639
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185401
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125057326
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125084269
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (CID 125087784) is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is Cc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The InChIKey is ZALRUGRFQSUAQJ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-18-16-20(3)26(17-19(18)2)21(4)28-27(30)22(5)29(34(6,31)32)23-12-14-25(15-13-23)33-24-10-8-7-9-11-24/h7-17,21-22H,1-6H3,(H,28,30)/t21-,22+/m1/s1.
What are the key properties of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide has a molecular weight of 480.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 125087784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).