4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide

C19H19ClN2O4S — CID 31725806

IUPAC4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide
SMILESO=C(N[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c20-15-8-6-14(7-9-15)19(24)22-18(17(23)13-4-2-1-3-5-13)21-16-10-11-27(25,26)12-16/h1-9,16,18,21H,10-12H2,(H,22,24)/t16-,18-/m0/s1
InChIKeySPKCBQWZGLVATM-WMZOPIPTSA-N
MW406.89 g/mol
LogP2.06
Rot. Bonds6

About 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide

4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide (PubChem CID 31725806) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide
PubChem CID31725806
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide
SMILESO=C(N[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c20-15-8-6-14(7-9-15)19(24)22-18(17(23)13-4-2-1-3-5-13)21-16-10-11-27(25,26)12-16/h1-9,16,18,21H,10-12H2,(H,22,24)/t16-,18-/m0/s1
InChIKeySPKCBQWZGLVATM-WMZOPIPTSA-N
XLogP2.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 1257999
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
4-chloro-N-[2-[(1,1-dioxothiolan-3-yl)amino]phenyl]benzamide
CID 102566657
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109
N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
CID 1101094
4-chloro-N-(1-chloro-2-oxo-2-phenylethyl)benzamide
CID 15497672
4-chloro-N-[(1R)-1-(2-fluoroanilino)-2-oxo-2-phenylethyl]benzamide
CID 978938
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092526
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092527
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide (CID 31725806) is 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide is O=C(N[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide?
The InChIKey is SPKCBQWZGLVATM-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-15-8-6-14(7-9-15)19(24)22-18(17(23)13-4-2-1-3-5-13)21-16-10-11-27(25,26)12-16/h1-9,16,18,21H,10-12H2,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide?
4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide has a molecular weight of 406.89 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide is sourced from PubChem (CID 31725806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).