N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C17H18N4O3S — CID 6907590

IUPACN-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18N4O3S/c22-17(20-19-13-14-6-8-18-9-7-14)15-4-3-5-16(12-15)25(23,24)21-10-1-2-11-21/h3-9,12-13H,1-2,10-11H2,(H,20,22)/b19-13+
InChIKeyZTDUBEIWCKOKLZ-CPNJWEJPSA-N
MW358.42 g/mol
LogP1.63
Rot. Bonds5

About N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 6907590) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID6907590
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18N4O3S/c22-17(20-19-13-14-6-8-18-9-7-14)15-4-3-5-16(12-15)25(23,24)21-10-1-2-11-21/h3-9,12-13H,1-2,10-11H2,(H,20,22)/b19-13+
InChIKeyZTDUBEIWCKOKLZ-CPNJWEJPSA-N
XLogP1.63
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 6907590) is N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZTDUBEIWCKOKLZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-17(20-19-13-14-6-8-18-9-7-14)15-4-3-5-16(12-15)25(23,24)21-10-1-2-11-21/h3-9,12-13H,1-2,10-11H2,(H,20,22)/b19-13+.
What are the key properties of N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 358.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-pyridin-4-ylmethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 6907590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).