4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C25H34FN5O4S2 — CID 161114645

IUPAC4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26FN5O4S2.4H2/c1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;;;;/h2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);4*1H/t17-,19-;;;;/m0..../s1
InChIKeyUKDPBELZNWUICB-LHQOOKHHSA-N
MW551.71 g/mol
LogP4.29
Rot. Bonds7

About 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 161114645) has the molecular formula C25H34FN5O4S2 and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID161114645
Molecular FormulaC25H34FN5O4S2
Molecular Weight551.71 g/mol
Exact Mass551.20
IUPAC Name4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26FN5O4S2.4H2/c1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;;;;/h2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);4*1H/t17-,19-;;;;/m0..../s1
InChIKeyUKDPBELZNWUICB-LHQOOKHHSA-N
XLogP4.29
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 161114645) is 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is UKDPBELZNWUICB-LHQOOKHHSA-N. The full InChI is InChI=1S/C25H26FN5O4S2.4H2/c1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25;;;;/h2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28);4*1H/t17-,19-;;;;/m0..../s1.
What are the key properties of 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 551.71 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161114645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).