10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C17H17N5O2S2 — CID 7185121

IUPAC10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIInChI=1S/C17H17N5O2S2/c1-2-3-10-18-15-14-13(9-11-25-14)22-16(19-15)17(20-21-22)26(23,24)12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3,(H,18,19)
InChIKeyKUBPLNHBDKRQHU-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.38
Rot. Bonds6

About 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 7185121) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.

Molecular Properties

Compound Name10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID7185121
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Name10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIInChI=1S/C17H17N5O2S2/c1-2-3-10-18-15-14-13(9-11-25-14)22-16(19-15)17(20-21-22)26(23,24)12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3,(H,18,19)
InChIKeyKUBPLNHBDKRQHU-UHFFFAOYSA-N
XLogP3.38
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The IUPAC name of 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 7185121) is 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.
What is the SMILES notation for 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The canonical SMILES for 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is CCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12.
What is the InChIKey of 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The InChIKey is KUBPLNHBDKRQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-2-3-10-18-15-14-13(9-11-25-14)22-16(19-15)17(20-21-22)26(23,24)12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3,(H,18,19).
What are the key properties of 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine has a molecular weight of 387.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-N-butyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is sourced from PubChem (CID 7185121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).