2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide

C17H23F2N3O4S — CID 123776455

IUPAC2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCN1CCCC1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(F)cc1F
InChIInChI=1S/C17H23F2N3O4S/c1-21-4-2-3-12(21)11-20-17(23)13-9-16(15(19)10-14(13)18)27(24,25)22-5-7-26-8-6-22/h9-10,12H,2-8,11H2,1H3,(H,20,23)
InChIKeyIGECZUNLHFGOSJ-UHFFFAOYSA-N
MW403.45 g/mol
LogP0.81
Rot. Bonds5

About 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide

2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 123776455) has the molecular formula C17H23F2N3O4S and a molecular weight of 403.45 g/mol. Its IUPAC name is 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide
PubChem CID123776455
Molecular FormulaC17H23F2N3O4S
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Name2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCN1CCCC1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(F)cc1F
InChIInChI=1S/C17H23F2N3O4S/c1-21-4-2-3-12(21)11-20-17(23)13-9-16(15(19)10-14(13)18)27(24,25)22-5-7-26-8-6-22/h9-10,12H,2-8,11H2,1H3,(H,20,23)
InChIKeyIGECZUNLHFGOSJ-UHFFFAOYSA-N
XLogP0.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-5-(azetidin-1-ylsulfonyl)-2,4-difluorobenzamide
CID 171356345
4-(ethylamino)-3,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106028020
2-bromo-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 113259158
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027566
4-fluoro-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 129487962
2,4-difluoro-5-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62654717
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419
2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55724763
2-bromo-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81110131
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197
2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide (CID 123776455) is 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide is CN1CCCC1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is IGECZUNLHFGOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4S/c1-21-4-2-3-12(21)11-20-17(23)13-9-16(15(19)10-14(13)18)27(24,25)22-5-7-26-8-6-22/h9-10,12H,2-8,11H2,1H3,(H,20,23).
What are the key properties of 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide?
2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 403.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 123776455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).