4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C33H31FN6O4S — CID 72705461

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C33H31FN6O4S/c34-29-21-25(39-16-18-40(19-17-39)45(43,44)26-6-2-1-3-7-26)10-11-28(29)32(41)38-31(33(42)37-24-12-14-35-15-13-24)20-23-22-36-30-9-5-4-8-27(23)30/h1-15,21-22,31,36H,16-20H2,(H,38,41)(H,35,37,42)/t31-/m0/s1
InChIKeyZWFASLVCIYKVPI-HKBQPEDESA-N
MW626.71 g/mol
LogP4.19
Rot. Bonds9

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72705461) has the molecular formula C33H31FN6O4S and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID72705461
Molecular FormulaC33H31FN6O4S
Molecular Weight626.71 g/mol
Exact Mass626.21
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C33H31FN6O4S/c34-29-21-25(39-16-18-40(19-17-39)45(43,44)26-6-2-1-3-7-26)10-11-28(29)32(41)38-31(33(42)37-24-12-14-35-15-13-24)20-23-22-36-30-9-5-4-8-27(23)30/h1-15,21-22,31,36H,16-20H2,(H,38,41)(H,35,37,42)/t31-/m0/s1
InChIKeyZWFASLVCIYKVPI-HKBQPEDESA-N
XLogP4.19
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72705461) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is ZWFASLVCIYKVPI-HKBQPEDESA-N. The full InChI is InChI=1S/C33H31FN6O4S/c34-29-21-25(39-16-18-40(19-17-39)45(43,44)26-6-2-1-3-7-26)10-11-28(29)32(41)38-31(33(42)37-24-12-14-35-15-13-24)20-23-22-36-30-9-5-4-8-27(23)30/h1-15,21-22,31,36H,16-20H2,(H,38,41)(H,35,37,42)/t31-/m0/s1.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 626.71 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72705461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).