(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide

C25H28N2O4S — CID 92682168

IUPAC(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-18-10-12-21(13-11-18)24(20-8-6-5-7-9-20)26-25(28)19(2)27(32(4,29)30)22-14-16-23(31-3)17-15-22/h5-17,19,24H,1-4H3,(H,26,28)/t19-,24+/m1/s1
InChIKeyQPRBSZKCOIZRNM-DVECYGJZSA-N
MW452.58 g/mol
LogP4.06
Rot. Bonds8

About (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide

(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide (PubChem CID 92682168) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
PubChem CID92682168
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-18-10-12-21(13-11-18)24(20-8-6-5-7-9-20)26-25(28)19(2)27(32(4,29)30)22-14-16-23(31-3)17-15-22/h5-17,19,24H,1-4H3,(H,26,28)/t19-,24+/m1/s1
InChIKeyQPRBSZKCOIZRNM-DVECYGJZSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 94019484
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012175
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
N-benzhydryl-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132671548
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]propanamide
CID 124549731
(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-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2R)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28634282
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92681615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
The IUPAC name of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide (CID 92682168) is (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide.
What is the SMILES notation for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
The canonical SMILES for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide is COc1ccc(N([C@H](C)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
The InChIKey is QPRBSZKCOIZRNM-DVECYGJZSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-18-10-12-21(13-11-18)24(20-8-6-5-7-9-20)26-25(28)19(2)27(32(4,29)30)22-14-16-23(31-3)17-15-22/h5-17,19,24H,1-4H3,(H,26,28)/t19-,24+/m1/s1.
What are the key properties of (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide?
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide has a molecular weight of 452.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide is sourced from PubChem (CID 92682168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).