4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

C15H20ClNO4S — CID 99976210

IUPAC4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
SMILESCC(C)(CO)N(C(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO4S/c1-15(2,10-18)17(13-7-8-22(20,21)9-13)14(19)11-3-5-12(16)6-4-11/h3-6,13,18H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyDTOIISOVJQOMGI-ZDUSSCGKSA-N
MW345.85 g/mol
LogP1.74
Rot. Bonds4

About 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (PubChem CID 99976210) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
PubChem CID99976210
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
SMILESCC(C)(CO)N(C(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO4S/c1-15(2,10-18)17(13-7-8-22(20,21)9-13)14(19)11-3-5-12(16)6-4-11/h3-6,13,18H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyDTOIISOVJQOMGI-ZDUSSCGKSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566622
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 102566085
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
CID 21179672
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35128857
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The IUPAC name of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (CID 99976210) is 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is CC(C)(CO)N(C(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The InChIKey is DTOIISOVJQOMGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-15(2,10-18)17(13-7-8-22(20,21)9-13)14(19)11-3-5-12(16)6-4-11/h3-6,13,18H,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide has a molecular weight of 345.85 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 99976210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).