2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide

C12H13ClN2O5S — CID 8571499

IUPAC2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
SMILESC[C@@]1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O5S/c1-12(4-5-21(19,20)7-12)14-11(16)9-3-2-8(15(17)18)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,14,16)/t12-/m1/s1
InChIKeyVDQUHZDACJVUFT-GFCCVEGCSA-N
MW332.77 g/mol
LogP1.56
Rot. Bonds3

About 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide

2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide (PubChem CID 8571499) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
PubChem CID8571499
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
SMILESC[C@@]1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O5S/c1-12(4-5-21(19,20)7-12)14-11(16)9-3-2-8(15(17)18)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,14,16)/t12-/m1/s1
InChIKeyVDQUHZDACJVUFT-GFCCVEGCSA-N
XLogP1.56
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78790417
1-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7041338
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 25467190
1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 3754356
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 6600261

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide (CID 8571499) is 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide is C[C@@]1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
The InChIKey is VDQUHZDACJVUFT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-12(4-5-21(19,20)7-12)14-11(16)9-3-2-8(15(17)18)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,14,16)/t12-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide?
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide has a molecular weight of 332.77 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 8571499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).