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

C17H17N3O5S — CID 3619222

IUPACN-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17N3O5S/c21-17(18-14-5-7-15(8-6-14)20(22)23)13-3-9-16(10-4-13)26(24,25)19-11-1-2-12-19/h3-10H,1-2,11-12H2,(H,18,21)
InChIKeyUTJOUZRBQLGRCA-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.63
Rot. Bonds5

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

N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3619222) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3619222
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17N3O5S/c21-17(18-14-5-7-15(8-6-14)20(22)23)13-3-9-16(10-4-13)26(24,25)19-11-1-2-12-19/h3-10H,1-2,11-12H2,(H,18,21)
InChIKeyUTJOUZRBQLGRCA-UHFFFAOYSA-N
XLogP2.63
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3619222) is N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is UTJOUZRBQLGRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-17(18-14-5-7-15(8-6-14)20(22)23)13-3-9-16(10-4-13)26(24,25)19-11-1-2-12-19/h3-10H,1-2,11-12H2,(H,18,21).
What are the key properties of N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 375.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3619222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).