1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide

C25H31F2N3O3S — CID 167827331

IUPAC1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide
SMILESCC(C)CCN1Cc2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)c2C1
InChIInChI=1S/C25H31F2N3O3S/c1-17(2)8-11-29-15-19-4-3-5-23(21(19)16-29)28-25(31)18-9-12-30(13-10-18)34(32,33)24-7-6-20(26)14-22(24)27/h3-7,14,17-18H,8-13,15-16H2,1-2H3,(H,28,31)
InChIKeyNXRILABUVDEBCV-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.37
Rot. Bonds7

About 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide

1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide (PubChem CID 167827331) has the molecular formula C25H31F2N3O3S and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide
PubChem CID167827331
Molecular FormulaC25H31F2N3O3S
Molecular Weight491.60 g/mol
Exact Mass491.21
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide
SMILESCC(C)CCN1Cc2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)c2C1
InChIInChI=1S/C25H31F2N3O3S/c1-17(2)8-11-29-15-19-4-3-5-23(21(19)16-29)28-25(31)18-9-12-30(13-10-18)34(32,33)24-7-6-20(26)14-22(24)27/h3-7,14,17-18H,8-13,15-16H2,1-2H3,(H,28,31)
InChIKeyNXRILABUVDEBCV-UHFFFAOYSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide
CID 119872395
1-(2,4-difluorophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 60599241
1-(2,5-difluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 46536758
N-(2-chloro-4-fluorophenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26692819
1-(2-fluorophenyl)sulfonyl-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 26688330
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
1-(4-tert-butylphenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 26681397
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 8771312
N-[(1R)-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8771590
N-(2-aminophenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119422130
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(2-methylphenyl)piperidine-4-carboxamide
CID 17018169
1-(4-fluorophenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520187

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide (CID 167827331) is 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide is CC(C)CCN1Cc2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)c2C1.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide?
The InChIKey is NXRILABUVDEBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3S/c1-17(2)8-11-29-15-19-4-3-5-23(21(19)16-29)28-25(31)18-9-12-30(13-10-18)34(32,33)24-7-6-20(26)14-22(24)27/h3-7,14,17-18H,8-13,15-16H2,1-2H3,(H,28,31).
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide?
1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 167827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).