3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C12H14ClNO3S — CID 47156867

IUPAC3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3S/c13-11-3-1-2-10(6-11)12(15)14-7-9-4-5-18(16,17)8-9/h1-3,6,9H,4-5,7-8H2,(H,14,15)
InChIKeyKAVCBYKYUHTGRA-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.50
Rot. Bonds3

About 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 47156867) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID47156867
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3S/c13-11-3-1-2-10(6-11)12(15)14-7-9-4-5-18(16,17)8-9/h1-3,6,9H,4-5,7-8H2,(H,14,15)
InChIKeyKAVCBYKYUHTGRA-UHFFFAOYSA-N
XLogP1.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
1-(3-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]cyclopropane-1-carboxamide
CID 94006812
1-(3-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 56811496
O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566946
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
2-amino-6-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 63659868
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94006807

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 47156867) is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is O=C(NCC1CCS(=O)(=O)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is KAVCBYKYUHTGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-11-3-1-2-10(6-11)12(15)14-7-9-4-5-18(16,17)8-9/h1-3,6,9H,4-5,7-8H2,(H,14,15).
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 287.77 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 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)methyl]benzamide is sourced from PubChem (CID 47156867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).