N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide

C18H19N3O6S — CID 3949493

IUPACN-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-27-14-6-9-16(17(12-14)21(23)24)19-18(22)13-4-7-15(8-5-13)28(25,26)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyMEFUTHMUTLVQKL-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.64
Rot. Bonds6

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

N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3949493) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3949493
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-27-14-6-9-16(17(12-14)21(23)24)19-18(22)13-4-7-15(8-5-13)28(25,26)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyMEFUTHMUTLVQKL-UHFFFAOYSA-N
XLogP2.64
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3949493) is N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is MEFUTHMUTLVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-27-14-6-9-16(17(12-14)21(23)24)19-18(22)13-4-7-15(8-5-13)28(25,26)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,22).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 405.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3949493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).