(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide

C23H28ClN3O4S — CID 51724159

IUPAC(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-16-6-5-13-27(15-16)32(30,31)19-11-9-18(10-12-19)26-23(29)14-22(25-17(2)28)20-7-3-4-8-21(20)24/h3-4,7-12,16,22H,5-6,13-15H2,1-2H3,(H,25,28)(H,26,29)/t16-,22+/m1/s1
InChIKeyUJELLOURHIUTSN-ZHRRBRCNSA-N
MW478.01 g/mol
LogP3.97
Rot. Bonds7

About (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide

(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide (PubChem CID 51724159) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
PubChem CID51724159
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-16-6-5-13-27(15-16)32(30,31)19-11-9-18(10-12-19)26-23(29)14-22(25-17(2)28)20-7-3-4-8-21(20)24/h3-4,7-12,16,22H,5-6,13-15H2,1-2H3,(H,25,28)(H,26,29)/t16-,22+/m1/s1
InChIKeyUJELLOURHIUTSN-ZHRRBRCNSA-N
XLogP3.97
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
3-acetamido-3-(2-chlorophenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 42962683
(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide
CID 26062626
(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 17311807
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 1152741
2-(4-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17312033
3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 40786037
[(1R)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 9306864
2-(4-fluorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17311952

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
The IUPAC name of (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide (CID 51724159) is (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
The canonical SMILES for (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide is CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccccc1Cl.
What is the InChIKey of (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
The InChIKey is UJELLOURHIUTSN-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-16-6-5-13-27(15-16)32(30,31)19-11-9-18(10-12-19)26-23(29)14-22(25-17(2)28)20-7-3-4-8-21(20)24/h3-4,7-12,16,22H,5-6,13-15H2,1-2H3,(H,25,28)(H,26,29)/t16-,22+/m1/s1.
What are the key properties of (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide?
(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 478.01 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 51724159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).