2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide

C14H17ClN2O5S — CID 8501608

IUPAC2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17ClN2O5S/c1-2-6-16(11-5-7-23(21,22)9-11)14(18)12-4-3-10(17(19)20)8-13(12)15/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m1/s1
InChIKeyNITMMWFJWKCSPV-LLVKDONJSA-N
MW360.82 g/mol
LogP2.29
Rot. Bonds5

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

2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide (PubChem CID 8501608) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
PubChem CID8501608
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Name2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17ClN2O5S/c1-2-6-16(11-5-7-23(21,22)9-11)14(18)12-4-3-10(17(19)20)8-13(12)15/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m1/s1
InChIKeyNITMMWFJWKCSPV-LLVKDONJSA-N
XLogP2.29
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.29
H-Bond Donors ≤ 50
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-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 19120331
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 112795894
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 66481975
2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300545
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119179470
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide
CID 55467375
5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 78789197

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide?
The IUPAC name of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide (CID 8501608) is 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide is CCCN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide?
The InChIKey is NITMMWFJWKCSPV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c1-2-6-16(11-5-7-23(21,22)9-11)14(18)12-4-3-10(17(19)20)8-13(12)15/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide?
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide has a molecular weight of 360.82 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide is sourced from PubChem (CID 8501608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).