2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C20H20ClF2N3O4S — CID 55501724

IUPAC2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCNC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20ClF2N3O4S/c1-24-20(28)18(12-4-7-16(22)17(23)10-12)25-19(27)14-11-13(5-6-15(14)21)31(29,30)26-8-2-3-9-26/h4-7,10-11,18H,2-3,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKeyBMEHDKUDHSIPKA-UHFFFAOYSA-N
MW471.91 g/mol
LogP2.62
Rot. Bonds6

About 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55501724) has the molecular formula C20H20ClF2N3O4S and a molecular weight of 471.91 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55501724
Molecular FormulaC20H20ClF2N3O4S
Molecular Weight471.91 g/mol
Exact Mass471.08
IUPAC Name2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCNC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20ClF2N3O4S/c1-24-20(28)18(12-4-7-16(22)17(23)10-12)25-19(27)14-11-13(5-6-15(14)21)31(29,30)26-8-2-3-9-26/h4-7,10-11,18H,2-3,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKeyBMEHDKUDHSIPKA-UHFFFAOYSA-N
XLogP2.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46763173
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 55509813

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55501724) is 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CNC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(F)c(F)c1.
What is the InChIKey of 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BMEHDKUDHSIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O4S/c1-24-20(28)18(12-4-7-16(22)17(23)10-12)25-19(27)14-11-13(5-6-15(14)21)31(29,30)26-8-2-3-9-26/h4-7,10-11,18H,2-3,8-9H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 471.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55501724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).