5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C25H26N4O4S — CID 90586682

IUPAC5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C25H26N4O4S/c1-2-3-13-28-21(16-20-23(28)26-22-11-7-8-14-29(22)24(20)30)25(31)27-15-12-19(17-27)34(32,33)18-9-5-4-6-10-18/h4-11,14,16,19H,2-3,12-13,15,17H2,1H3
InChIKeyAZWBSHJTNHQPGE-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.14
Rot. Bonds6

About 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 90586682) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID90586682
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C25H26N4O4S/c1-2-3-13-28-21(16-20-23(28)26-22-11-7-8-14-29(22)24(20)30)25(31)27-15-12-19(17-27)34(32,33)18-9-5-4-6-10-18/h4-11,14,16,19H,2-3,12-13,15,17H2,1H3
InChIKeyAZWBSHJTNHQPGE-UHFFFAOYSA-N
XLogP3.14
TPSA93.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 90586682) is 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCCCn1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is AZWBSHJTNHQPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-2-3-13-28-21(16-20-23(28)26-22-11-7-8-14-29(22)24(20)30)25(31)27-15-12-19(17-27)34(32,33)18-9-5-4-6-10-18/h4-11,14,16,19H,2-3,12-13,15,17H2,1H3.
What are the key properties of 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 478.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 90586682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).