3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C18H19N5O4S — CID 69139266

IUPAC3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1[nH]ccc1CCCCS(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C18H19N5O4S/c24-16(17(25)18-20-22-23-21-18)12-15-13(9-10-19-15)6-4-5-11-28(26,27)14-7-2-1-3-8-14/h1-3,7-10,19H,4-6,11-12H2,(H,20,21,22,23)
InChIKeyABFNWEBLOUOKEQ-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.32
Rot. Bonds10

About 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69139266) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69139266
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1[nH]ccc1CCCCS(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C18H19N5O4S/c24-16(17(25)18-20-22-23-21-18)12-15-13(9-10-19-15)6-4-5-11-28(26,27)14-7-2-1-3-8-14/h1-3,7-10,19H,4-6,11-12H2,(H,20,21,22,23)
InChIKeyABFNWEBLOUOKEQ-UHFFFAOYSA-N
XLogP1.32
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140879
3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138095
3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141108
3-[3-[1-(4-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140010
7-(benzenesulfonyl)heptanoic acid
CID 70396928
3-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
5-(benzenesulfonyl)-2H-tetrazole
CID 15323576
4-bromobutylsulfonylbenzene
CID 11482789
1-[3-(benzenesulfonyl)propyl]-1-chlorourea
CID 141088968
1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione
CID 175238932

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69139266) is 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1[nH]ccc1CCCCS(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is ABFNWEBLOUOKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c24-16(17(25)18-20-22-23-21-18)12-15-13(9-10-19-15)6-4-5-11-28(26,27)14-7-2-1-3-8-14/h1-3,7-10,19H,4-6,11-12H2,(H,20,21,22,23).
What are the key properties of 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 401.45 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).