2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide

C21H23ClN2O6S — CID 19120331

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-2-10-30-18-6-3-15(4-7-18)13-23(17-9-11-31(28,29)14-17)21(25)19-12-16(24(26)27)5-8-20(19)22/h3-8,12,17H,2,9-11,13-14H2,1H3
InChIKeyHBDWDTWJDGXZPL-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.87
Rot. Bonds8

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide (PubChem CID 19120331) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide
PubChem CID19120331
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-2-10-30-18-6-3-15(4-7-18)13-23(17-9-11-31(28,29)14-17)21(25)19-12-16(24(26)27)5-8-20(19)22/h3-8,12,17H,2,9-11,13-14H2,1H3
InChIKeyHBDWDTWJDGXZPL-UHFFFAOYSA-N
XLogP3.87
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 41032339
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide
CID 47012427
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818091
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 41020030
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide (CID 19120331) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide is CCCOc1ccc(CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
The InChIKey is HBDWDTWJDGXZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-2-10-30-18-6-3-15(4-7-18)13-23(17-9-11-31(28,29)14-17)21(25)19-12-16(24(26)27)5-8-20(19)22/h3-8,12,17H,2,9-11,13-14H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide has a molecular weight of 466.94 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitro-N-[(4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 19120331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).