2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

C19H20ClN3O6S — CID 4787291

IUPAC2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H20ClN3O6S/c1-29-17-7-3-2-6-16(17)22(13-19(24)21-10-4-5-11-21)30(27,28)18-12-14(23(25)26)8-9-15(18)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyOVDDLFBOOZNNNM-UHFFFAOYSA-N
MW453.90 g/mol
LogP3.07
Rot. Bonds7

About 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 4787291) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID4787291
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H20ClN3O6S/c1-29-17-7-3-2-6-16(17)22(13-19(24)21-10-4-5-11-21)30(27,28)18-12-14(23(25)26)8-9-15(18)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyOVDDLFBOOZNNNM-UHFFFAOYSA-N
XLogP3.07
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.07
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

2,5-dichloro-N-(2-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 42979737
2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide
CID 42971209
2,5-dichloro-N-(2-hydrazinyl-2-oxoethyl)-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 50893773
N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 2231975
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
CID 113225434
N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1108098
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 2865524
N-(2-methoxyphenyl)-4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1163324
2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
CID 55346767
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 4787291) is 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is OVDDLFBOOZNNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-29-17-7-3-2-6-16(17)22(13-19(24)21-10-4-5-11-21)30(27,28)18-12-14(23(25)26)8-9-15(18)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3.
What are the key properties of 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 453.90 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 4787291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).