(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide

C22H23N3O4S — CID 1079324

IUPAC(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1ccncc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H23N3O4S/c1-17(22(26)24-16-18-12-14-23-15-13-18)25(30(2,27)28)19-8-10-21(11-9-19)29-20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyJIMPBPRSHQTQIM-KRWDZBQOSA-N
MW425.51 g/mol
LogP3.34
Rot. Bonds8

About (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide

(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 1079324) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID1079324
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1ccncc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H23N3O4S/c1-17(22(26)24-16-18-12-14-23-15-13-18)25(30(2,27)28)19-8-10-21(11-9-19)29-20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyJIMPBPRSHQTQIM-KRWDZBQOSA-N
XLogP3.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 2915171
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92678303
(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385
N-[(2-methoxyphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 23740639
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 133162254
2-(N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46772863
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190543
2-(2-fluoro-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 53285778
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
2-(4-methyl-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 2979813
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2929007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide (CID 1079324) is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide is C[C@@H](C(=O)NCc1ccncc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is JIMPBPRSHQTQIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-17(22(26)24-16-18-12-14-23-15-13-18)25(30(2,27)28)19-8-10-21(11-9-19)29-20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide?
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 425.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 1079324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).