N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide

C34H34F3N3O3S — CID 121377777

IUPACN-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
InChIKeyWYXLVNGAPMCPRL-FIPFOOKPSA-N
MW621.73 g/mol
LogP6.25
Rot. Bonds10

About N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide

N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 121377777) has the molecular formula C34H34F3N3O3S and a molecular weight of 621.73 g/mol. Its IUPAC name is N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID121377777
Molecular FormulaC34H34F3N3O3S
Molecular Weight621.73 g/mol
Exact Mass621.23
IUPAC NameN-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1
InChIKeyWYXLVNGAPMCPRL-FIPFOOKPSA-N
XLogP6.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The IUPAC name of N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide (CID 121377777) is N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide is C[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1.
What is the InChIKey of N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
The InChIKey is WYXLVNGAPMCPRL-FIPFOOKPSA-N. The full InChI is InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1.
What are the key properties of N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide?
N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 621.73 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2S,5S)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 121377777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).