4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C18H18ClN3O6S — CID 2099812

IUPAC4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18ClN3O6S/c1-28-16-7-5-13(22(24)25)11-15(16)20-18(23)12-4-6-14(19)17(10-12)29(26,27)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,23)
InChIKeyXYONFHZJZNBHOV-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.29
Rot. Bonds6

About 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2099812) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2099812
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18ClN3O6S/c1-28-16-7-5-13(22(24)25)11-15(16)20-18(23)12-4-6-14(19)17(10-12)29(26,27)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,23)
InChIKeyXYONFHZJZNBHOV-UHFFFAOYSA-N
XLogP3.29
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 26620619
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
N-(4-chloro-2,5-dimethoxyphenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892263
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
4-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26210559
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
N-(5-chloro-2-methoxyphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349259
N-(2-chloro-5-nitrophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)acetamide
CID 5033110
N-(2-methoxy-5-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2684884
N-(2,5-dimethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059853
6-chloro-N-(2-methoxy-5-nitrophenyl)pyridine-3-carboxamide
CID 2108909
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide
CID 55348490

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2099812) is 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XYONFHZJZNBHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-28-16-7-5-13(22(24)25)11-15(16)20-18(23)12-4-6-14(19)17(10-12)29(26,27)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,23).
What are the key properties of 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 439.88 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2099812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).