2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide

C21H24ClN3O4S — CID 55868135

IUPAC2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15(24-21(27)18-6-2-3-7-19(18)22)20(26)23-14-16-8-10-17(11-9-16)30(28,29)25-12-4-5-13-25/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyRAQMRJVDIYYHKR-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.56
Rot. Bonds7

About 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide

2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide (PubChem CID 55868135) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
PubChem CID55868135
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15(24-21(27)18-6-2-3-7-19(18)22)20(26)23-14-16-8-10-17(11-9-16)30(28,29)25-12-4-5-13-25/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyRAQMRJVDIYYHKR-UHFFFAOYSA-N
XLogP2.56
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 2712751
2-chloro-N-[1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 46461248
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119944774
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide;hydrochloride
CID 119944773
2-methyl-3-(methylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119735907
2-chloro-N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 18161250
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928242
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8733150
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5389629
2-chloro-N-[1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 18165007

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide (CID 55868135) is 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide is CC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide?
The InChIKey is RAQMRJVDIYYHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15(24-21(27)18-6-2-3-7-19(18)22)20(26)23-14-16-8-10-17(11-9-16)30(28,29)25-12-4-5-13-25/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide?
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide has a molecular weight of 449.96 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide is sourced from PubChem (CID 55868135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).