N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

C19H21N3O6S — CID 25359026

IUPACN-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)ccc1N1CCCC1=O
InChIInChI=1S/C19H21N3O6S/c1-12-9-15(22(24)25)11-18(13(12)2)29(26,27)20-14-6-7-16(17(10-14)28-3)21-8-4-5-19(21)23/h6-7,9-11,20H,4-5,8H2,1-3H3
InChIKeyVCDSFTYWSVILLG-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.15
Rot. Bonds6

About N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 25359026) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID25359026
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)ccc1N1CCCC1=O
InChIInChI=1S/C19H21N3O6S/c1-12-9-15(22(24)25)11-18(13(12)2)29(26,27)20-14-6-7-16(17(10-14)28-3)21-8-4-5-19(21)23/h6-7,9-11,20H,4-5,8H2,1-3H3
InChIKeyVCDSFTYWSVILLG-UHFFFAOYSA-N
XLogP3.15
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.15
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

2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830
4-fluoro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2-methylbenzenesulfonamide
CID 7635910
4-chloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7635869
2-methoxy-5-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635810
4-ethyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635876
3,4-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 17495368
2,5-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-3-sulfonamide
CID 17495366
4-fluoro-N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-3-methylbenzenesulfonamide
CID 7636257
2,5-dimethoxy-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635813
4-methoxy-2,5-dimethyl-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636186
2,5-dimethoxy-N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636218
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 7635888

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 25359026) is N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is COc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)ccc1N1CCCC1=O.
What is the InChIKey of N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is VCDSFTYWSVILLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-12-9-15(22(24)25)11-18(13(12)2)29(26,27)20-14-6-7-16(17(10-14)28-3)21-8-4-5-19(21)23/h6-7,9-11,20H,4-5,8H2,1-3H3.
What are the key properties of N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25359026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).