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

C34H34F3N3O3S — CID 123995733

IUPACN-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cccc(F)c1CCCC1CNCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34F3N3O3S/c35-26-16-12-24(13-17-26)31(25-14-18-27(36)19-15-25)22-34(41)39-33-11-5-10-32(37)30(33)9-4-6-28-23-38-20-21-40(28)44(42,43)29-7-2-1-3-8-29/h1-3,5,7-8,10-19,28,31,38H,4,6,9,20-23H2,(H,39,41)
InChIKeyVREFSVLDCJDQEW-UHFFFAOYSA-N
MW621.73 g/mol
LogP6.25
Rot. Bonds11

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

N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 123995733) has the molecular formula C34H34F3N3O3S and a molecular weight of 621.73 g/mol. Its IUPAC name is N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID123995733
Molecular FormulaC34H34F3N3O3S
Molecular Weight621.73 g/mol
Exact Mass621.23
IUPAC NameN-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cccc(F)c1CCCC1CNCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34F3N3O3S/c35-26-16-12-24(13-17-26)31(25-14-18-27(36)19-15-25)22-34(41)39-33-11-5-10-32(37)30(33)9-4-6-28-23-38-20-21-40(28)44(42,43)29-7-2-1-3-8-29/h1-3,5,7-8,10-19,28,31,38H,4,6,9,20-23H2,(H,39,41)
InChIKeyVREFSVLDCJDQEW-UHFFFAOYSA-N
XLogP6.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.25
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]-3,3-bis(4-fluorophenyl)propanamide
CID 123832138
N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate
CID 144781481
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123921807
3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
CID 138547286
(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
methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 154927751
(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
CID 154927213
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
CID 144917282
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 121377741
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123743419
methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate
CID 154927529
methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 123981162

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The IUPAC name of N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (CID 123995733) is N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cccc(F)c1CCCC1CNCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The InChIKey is VREFSVLDCJDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O3S/c35-26-16-12-24(13-17-26)31(25-14-18-27(36)19-15-25)22-34(41)39-33-11-5-10-32(37)30(33)9-4-6-28-23-38-20-21-40(28)44(42,43)29-7-2-1-3-8-29/h1-3,5,7-8,10-19,28,31,38H,4,6,9,20-23H2,(H,39,41).
What are the key properties of N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 621.73 g/mol, XLogP of 6.25, 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)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 123995733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).