(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide

C32H38N4O3S — CID 166025303

IUPAC(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C32H38N4O3S/c1-24-11-14-30(15-12-24)40(38,39)36-31-16-13-26(20-28(31)22-34-36)21-29(35-17-7-4-8-18-35)23-33-32(37)19-25(2)27-9-5-3-6-10-27/h3,5-6,9-16,20,22,25,29H,4,7-8,17-19,21,23H2,1-2H3,(H,33,37)/t25-,29-/m0/s1
InChIKeyZIVFFHJQSOGMBW-SVEHJYQDSA-N
MW558.75 g/mol
LogP5.29
Rot. Bonds10

About (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide

(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide (PubChem CID 166025303) has the molecular formula C32H38N4O3S and a molecular weight of 558.75 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide
PubChem CID166025303
Molecular FormulaC32H38N4O3S
Molecular Weight558.75 g/mol
Exact Mass558.27
IUPAC Name(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C32H38N4O3S/c1-24-11-14-30(15-12-24)40(38,39)36-31-16-13-26(20-28(31)22-34-36)21-29(35-17-7-4-8-18-35)23-33-32(37)19-25(2)27-9-5-3-6-10-27/h3,5-6,9-16,20,22,25,29H,4,7-8,17-19,21,23H2,1-2H3,(H,33,37)/t25-,29-/m0/s1
InChIKeyZIVFFHJQSOGMBW-SVEHJYQDSA-N
XLogP5.29
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide (CID 166025303) is (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N4CCCCC4)ccc32)cc1.
What is the InChIKey of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide?
The InChIKey is ZIVFFHJQSOGMBW-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-24-11-14-30(15-12-24)40(38,39)36-31-16-13-26(20-28(31)22-34-36)21-29(35-17-7-4-8-18-35)23-33-32(37)19-25(2)27-9-5-3-6-10-27/h3,5-6,9-16,20,22,25,29H,4,7-8,17-19,21,23H2,1-2H3,(H,33,37)/t25-,29-/m0/s1.
What are the key properties of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide?
(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide has a molecular weight of 558.75 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-piperidin-1-ylpropyl]-3-phenylbutanamide is sourced from PubChem (CID 166025303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).