(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C25H28N2O4S — CID 1004340

IUPAC(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-20(27(32(3,29)30)23-14-16-24(31-2)17-15-23)25(28)26(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17,20H,18-19H2,1-3H3/t20-/m0/s1
InChIKeyYMNZDBMPEZEREB-FQEVSTJZSA-N
MW452.58 g/mol
LogP4.08
Rot. Bonds9

About (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide

(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 1004340) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID1004340
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S/c1-20(27(32(3,29)30)23-14-16-24(31-2)17-15-23)25(28)26(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17,20H,18-19H2,1-3H3/t20-/m0/s1
InChIKeyYMNZDBMPEZEREB-FQEVSTJZSA-N
XLogP4.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 5105119
(2S)-N-benzyl-N-methyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1322663
2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2888930
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]propanamide
CID 125057687
2-(4-methoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218780
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
N-(1-hydrazinyl-1-oxopropan-2-yl)-N-(4-methoxyphenyl)methanesulfonamide
CID 91671599
(2R)-N,N-dimethyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 124577930
2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 132666260
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563625

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 1004340) is (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is YMNZDBMPEZEREB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-20(27(32(3,29)30)23-14-16-24(31-2)17-15-23)25(28)26(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17,20H,18-19H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 452.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 1004340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).