N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide

C31H40FN5O4S — CID 15519912

IUPACN-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
SMILESCNc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C31H40FN5O4S/c1-33-26-9-7-25(8-10-26)20-29(31(39)37-17-13-23(11-15-32)14-18-37)36-42(40,41)30-21-34-16-12-28(30)35-27(22-38)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,27,29,33,36,38H,11,13-15,17-20,22H2,1H3,(H,34,35)/t27-,29-/m0/s1
InChIKeyLAMITAYQAYQNRZ-YTMVLYRLSA-N
MW597.76 g/mol
LogP3.63
Rot. Bonds14

About N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide

N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (PubChem CID 15519912) has the molecular formula C31H40FN5O4S and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
PubChem CID15519912
Molecular FormulaC31H40FN5O4S
Molecular Weight597.76 g/mol
Exact Mass597.28
IUPAC NameN-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
SMILESCNc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C31H40FN5O4S/c1-33-26-9-7-25(8-10-26)20-29(31(39)37-17-13-23(11-15-32)14-18-37)36-42(40,41)30-21-34-16-12-28(30)35-27(22-38)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,27,29,33,36,38H,11,13-15,17-20,22H2,1H3,(H,34,35)/t27-,29-/m0/s1
InChIKeyLAMITAYQAYQNRZ-YTMVLYRLSA-N
XLogP3.63
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?
The IUPAC name of N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (CID 15519912) is N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is CNc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?
The InChIKey is LAMITAYQAYQNRZ-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H40FN5O4S/c1-33-26-9-7-25(8-10-26)20-29(31(39)37-17-13-23(11-15-32)14-18-37)36-42(40,41)30-21-34-16-12-28(30)35-27(22-38)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,27,29,33,36,38H,11,13-15,17-20,22H2,1H3,(H,34,35)/t27-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?
N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide has a molecular weight of 597.76 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 15519912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).