(3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide

C26H36N4O3S — CID 25466236

IUPAC(3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C26H36N4O3S/c1-21(22-9-5-3-6-10-22)19-26(31)27-24-20-23(34(32,33)30-13-7-4-8-14-30)11-12-25(24)29-17-15-28(2)16-18-29/h3,5-6,9-12,20-21H,4,7-8,13-19H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyPYGUYWZTXBWZKW-NRFANRHFSA-N
MW484.67 g/mol
LogP3.75
Rot. Bonds7

About (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide

(3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide (PubChem CID 25466236) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide
PubChem CID25466236
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Name(3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C26H36N4O3S/c1-21(22-9-5-3-6-10-22)19-26(31)27-24-20-23(34(32,33)30-13-7-4-8-14-30)11-12-25(24)29-17-15-28(2)16-18-29/h3,5-6,9-12,20-21H,4,7-8,13-19H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyPYGUYWZTXBWZKW-NRFANRHFSA-N
XLogP3.75
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide
CID 24979456
3-methyl-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 52891957
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305
N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-2-phenoxyacetamide
CID 24980516
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 41214377
N-[2-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16557461
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 41104810
N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-2-(3-fluorophenyl)acetamide
CID 25332698
N-[2-(azepan-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-(2-methylpropoxy)propanamide
CID 55687311
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)hexanamide
CID 18084204
1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea
CID 5020019

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide (CID 25466236) is (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide is C[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1)c1ccccc1.
What is the InChIKey of (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide?
The InChIKey is PYGUYWZTXBWZKW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-21(22-9-5-3-6-10-22)19-26(31)27-24-20-23(34(32,33)30-13-7-4-8-14-30)11-12-25(24)29-17-15-28(2)16-18-29/h3,5-6,9-12,20-21H,4,7-8,13-19H2,1-2H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide?
(3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide has a molecular weight of 484.67 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-phenylbutanamide is sourced from PubChem (CID 25466236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).