4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C17H21FN4O3S — CID 78858270

IUPAC4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H21FN4O3S/c18-15-5-4-14(12-16(15)26(24,25)22-9-1-2-10-22)17(23)20-6-3-8-21-11-7-19-13-21/h4-5,7,11-13H,1-3,6,8-10H2,(H,20,23)
InChIKeyPRVVJIBWWHYNNR-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.63
Rot. Bonds7

About 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 78858270) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID78858270
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H21FN4O3S/c18-15-5-4-14(12-16(15)26(24,25)22-9-1-2-10-22)17(23)20-6-3-8-21-11-7-19-13-21/h4-5,7,11-13H,1-3,6,8-10H2,(H,20,23)
InChIKeyPRVVJIBWWHYNNR-UHFFFAOYSA-N
XLogP1.63
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3-imidazol-1-ylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 30944265
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892264
1-(2,5-difluorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 55407382
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide
CID 55341749
4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55908423
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17395173
4-amino-3-fluoro-N-(4-imidazol-1-ylbutyl)benzamide
CID 62681162
4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 38772491
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 78858270) is 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCCn1ccnc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PRVVJIBWWHYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c18-15-5-4-14(12-16(15)26(24,25)22-9-1-2-10-22)17(23)20-6-3-8-21-11-7-19-13-21/h4-5,7,11-13H,1-3,6,8-10H2,(H,20,23).
What are the key properties of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 380.45 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 78858270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).