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

C31H39FN4O5S — CID 15519903

IUPACN-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
SMILESCOc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)20-29(31(38)36-17-13-23(11-15-32)14-18-36)35-42(39,40)30-21-33-16-12-28(30)34-26(22-37)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1
InChIKeyHYMBNJLIOKCBPW-WNJJXGMVSA-N
MW598.74 g/mol
LogP3.59
Rot. Bonds14

About N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (PubChem CID 15519903) has the molecular formula C31H39FN4O5S and a molecular weight of 598.74 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
PubChem CID15519903
Molecular FormulaC31H39FN4O5S
Molecular Weight598.74 g/mol
Exact Mass598.26
IUPAC NameN-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
SMILESCOc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)20-29(31(38)36-17-13-23(11-15-32)14-18-36)35-42(39,40)30-21-33-16-12-28(30)34-26(22-37)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1
InChIKeyHYMBNJLIOKCBPW-WNJJXGMVSA-N
XLogP3.59
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
CID 164612982
3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
CID 164623737
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
N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-N-phenethyl-2-[5-(sulfamoylamino)-3-pyridyl]acetamide
CID 474328
N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 9960017
N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 10483116
N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)quinoline-8-sulfonamide
CID 11250820
N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 15519907
N-[(1S)-1-[4-(ethylamino)phenyl]-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 44268338
N-[(1S)-2-[4-(2-fluoroethyl)piperidin-1-yl]-1-[4-(methylamino)phenyl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 44268339
N-[(1S)-2-[4-(2-fluoroethyl)piperidin-1-yl]-1-(4-methoxyphenyl)-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 44268343
N-[(1S)-1-(3-amino-4-hydroxyphenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
CID 44268344

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (CID 15519903) is N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is COc1ccc(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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?
The InChIKey is HYMBNJLIOKCBPW-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)20-29(31(38)36-17-13-23(11-15-32)14-18-36)35-42(39,40)30-21-33-16-12-28(30)34-26(22-37)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide has a molecular weight of 598.74 g/mol, XLogP of 3.59, 14 rotatable bonds, 3 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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 15519903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).