N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide

C26H32FN3O4S2 — CID 70851312

IUPACN-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CC=CCC1C(=O)NCC1(c2cccs2)CCN(S(=O)(=O)NC(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O4S2/c1-19(20-9-11-21(27)12-10-20)29-36(32,33)30-15-13-26(14-16-30,24-8-5-17-35-24)18-28-25(31)22-6-3-4-7-23(22)34-2/h3-5,7-12,17,19,22,29H,6,13-16,18H2,1-2H3,(H,28,31)
InChIKeyYYRKHTBCEZHZEA-UHFFFAOYSA-N
MW533.69 g/mol
LogP4.04
Rot. Bonds9

About N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide

N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 70851312) has the molecular formula C26H32FN3O4S2 and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID70851312
Molecular FormulaC26H32FN3O4S2
Molecular Weight533.69 g/mol
Exact Mass533.18
IUPAC NameN-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CC=CCC1C(=O)NCC1(c2cccs2)CCN(S(=O)(=O)NC(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O4S2/c1-19(20-9-11-21(27)12-10-20)29-36(32,33)30-15-13-26(14-16-30,24-8-5-17-35-24)18-28-25(31)22-6-3-4-7-23(22)34-2/h3-5,7-12,17,19,22,29H,6,13-16,18H2,1-2H3,(H,28,31)
InChIKeyYYRKHTBCEZHZEA-UHFFFAOYSA-N
XLogP4.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethoxy)-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-carboxamide
CID 162602793
methyl N-[(1-thiophen-2-ylcyclopropyl)methyl]carbamate
CID 30522713
N-[[1-(1-hydroxypropan-2-ylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22241040
2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine
CID 23600425
2-(4-methoxyphenyl)-N-[(1-thiophen-2-ylcyclopropyl)methyl]acetamide
CID 30522244
(2S)-2-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)sulfonylamino]acetic acid
CID 167907126
(2S)-5-oxo-N-[(1-thiophen-2-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 94221439
tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methyl]carbamate;N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-oxo-1,3-oxazolidine-3-sulfonamide;N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]cyclohexanamine
CID 158722155
methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate
CID 81350625
(2R)-2-amino-N-[(1-thiophen-2-ylcyclohexyl)methyl]propanamide
CID 119332541
N-[[1-[[(2S)-2-hydroxypropyl]sulfamoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 58596001
N-[[1-[(1-cyclohexyl-3-hydroxypropan-2-yl)sulfamoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22240612

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide (CID 70851312) is N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide is COC1=CC=CCC1C(=O)NCC1(c2cccs2)CCN(S(=O)(=O)NC(C)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is YYRKHTBCEZHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S2/c1-19(20-9-11-21(27)12-10-20)29-36(32,33)30-15-13-26(14-16-30,24-8-5-17-35-24)18-28-25(31)22-6-3-4-7-23(22)34-2/h3-5,7-12,17,19,22,29H,6,13-16,18H2,1-2H3,(H,28,31).
What are the key properties of N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide?
N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 533.69 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(4-fluorophenyl)ethylsulfamoyl]-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 70851312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).