(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C23H31N3O3S — CID 94015338

IUPAC(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O3S/c1-19(26(30(2,28)29)22-9-5-3-6-10-22)23(27)24-17-20-11-13-21(14-12-20)18-25-15-7-4-8-16-25/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyPPOGDUBDGJZEKI-LJQANCHMSA-N
MW429.59 g/mol
LogP3.14
Rot. Bonds8

About (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 94015338) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID94015338
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O3S/c1-19(26(30(2,28)29)22-9-5-3-6-10-22)23(27)24-17-20-11-13-21(14-12-20)18-25-15-7-4-8-16-25/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyPPOGDUBDGJZEKI-LJQANCHMSA-N
XLogP3.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290
(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide
CID 97267616
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190543
2-(N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 2915171
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072340

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 94015338) is (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is PPOGDUBDGJZEKI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19(26(30(2,28)29)22-9-5-3-6-10-22)23(27)24-17-20-11-13-21(14-12-20)18-25-15-7-4-8-16-25/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 429.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 94015338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).