3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide

C15H20ClNO3S — CID 18573583

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO3S/c1-11(2)9-17(14-6-7-21(19,20)10-14)15(18)12-4-3-5-13(16)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3
InChIKeyCCHLIIMJMKVVKB-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.63
Rot. Bonds4

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide (PubChem CID 18573583) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
PubChem CID18573583
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO3S/c1-11(2)9-17(14-6-7-21(19,20)10-14)15(18)12-4-3-5-13(16)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3
InChIKeyCCHLIIMJMKVVKB-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 7259814
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
4-chloro-N-[3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-3-oxopropyl]benzamide
CID 9266356
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 39902798
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-(trifluoromethoxy)benzamide
CID 8001866

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide (CID 18573583) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
The InChIKey is CCHLIIMJMKVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-11(2)9-17(14-6-7-21(19,20)10-14)15(18)12-4-3-5-13(16)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide has a molecular weight of 329.85 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 18573583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).