N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide

C35H36F3N3O3S — CID 123832138

IUPACN-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESCC1CNCC(CCCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H36F3N3O3S/c1-24-22-39-23-29(41(24)45(43,44)30-8-3-2-4-9-30)7-5-10-31-33(38)11-6-12-34(31)40-35(42)21-32(25-13-17-27(36)18-14-25)26-15-19-28(37)20-16-26/h2-4,6,8-9,11-20,24,29,32,39H,5,7,10,21-23H2,1H3,(H,40,42)
InChIKeyHODJTECYKOEMAP-UHFFFAOYSA-N
MW635.75 g/mol
LogP6.64
Rot. Bonds11

About N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 123832138) has the molecular formula C35H36F3N3O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID123832138
Molecular FormulaC35H36F3N3O3S
Molecular Weight635.75 g/mol
Exact Mass635.24
IUPAC NameN-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESCC1CNCC(CCCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H36F3N3O3S/c1-24-22-39-23-29(41(24)45(43,44)30-8-3-2-4-9-30)7-5-10-31-33(38)11-6-12-34(31)40-35(42)21-32(25-13-17-27(36)18-14-25)26-15-19-28(37)20-16-26/h2-4,6,8-9,11-20,24,29,32,39H,5,7,10,21-23H2,1H3,(H,40,42)
InChIKeyHODJTECYKOEMAP-UHFFFAOYSA-N
XLogP6.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.75
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123921807
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123995733
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 154927149
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide
CID 123400892
(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
CID 121377930
2-amino-N-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123404415
N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide
CID 144786077
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
CID 144785918
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide
CID 123630105
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 123289058
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 123684551
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123737433

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The IUPAC name of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (CID 123832138) is N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide is CC1CNCC(CCCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The InChIKey is HODJTECYKOEMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O3S/c1-24-22-39-23-29(41(24)45(43,44)30-8-3-2-4-9-30)7-5-10-31-33(38)11-6-12-34(31)40-35(42)21-32(25-13-17-27(36)18-14-25)26-15-19-28(37)20-16-26/h2-4,6,8-9,11-20,24,29,32,39H,5,7,10,21-23H2,1H3,(H,40,42).
What are the key properties of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 635.75 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 123832138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).