2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide

C21H23ClN2O4S — CID 95261853

IUPAC2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESC[C@]1(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C21H23ClN2O4S/c1-21(11-12-29(27,28)14-21)24-19(25)13-18(15-7-3-2-4-8-15)23-20(26)16-9-5-6-10-17(16)22/h2-10,18H,11-14H2,1H3,(H,23,26)(H,24,25)/t18-,21+/m1/s1
InChIKeyMHHHRCUBLQJJSF-NQIIRXRSSA-N
MW434.95 g/mol
LogP2.89
Rot. Bonds6

About 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 95261853) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID95261853
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESC[C@]1(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C21H23ClN2O4S/c1-21(11-12-29(27,28)14-21)24-19(25)13-18(15-7-3-2-4-8-15)23-20(26)16-9-5-6-10-17(16)22/h2-10,18H,11-14H2,1H3,(H,23,26)(H,24,25)/t18-,21+/m1/s1
InChIKeyMHHHRCUBLQJJSF-NQIIRXRSSA-N
XLogP2.89
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
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CID 55622366
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689
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CID 25332382
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
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2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide (CID 95261853) is 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide is C[C@]1(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is MHHHRCUBLQJJSF-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-21(11-12-29(27,28)14-21)24-19(25)13-18(15-7-3-2-4-8-15)23-20(26)16-9-5-6-10-17(16)22/h2-10,18H,11-14H2,1H3,(H,23,26)(H,24,25)/t18-,21+/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 434.95 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 95261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).