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

C17H17N5O3S2 — CID 20901120

IUPAC10-(benzenesulfonyl)-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIInChI=1S/C17H17N5O3S2/c1-25-10-5-9-18-15-14-13(8-11-26-14)22-16(19-15)17(20-21-22)27(23,24)12-6-3-2-4-7-12/h2-4,6-8,11H,5,9-10H2,1H3,(H,18,19)
InChIKeySHNWUSFRQFAMDV-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.62
Rot. Bonds7

About 10-(benzenesulfonyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 20901120) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID20901120
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name10-(benzenesulfonyl)-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIInChI=1S/C17H17N5O3S2/c1-25-10-5-9-18-15-14-13(8-11-26-14)22-16(19-15)17(20-21-22)27(23,24)12-6-3-2-4-7-12/h2-4,6-8,11H,5,9-10H2,1H3,(H,18,19)
InChIKeySHNWUSFRQFAMDV-UHFFFAOYSA-N
XLogP2.62
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 20901120) is 10-(benzenesulfonyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is COCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12.
What is the InChIKey of 10-(benzenesulfonyl)-N-(3-methoxypropyl)-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 SHNWUSFRQFAMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-25-10-5-9-18-15-14-13(8-11-26-14)22-16(19-15)17(20-21-22)27(23,24)12-6-3-2-4-7-12/h2-4,6-8,11H,5,9-10H2,1H3,(H,18,19).
What are the key properties of 10-(benzenesulfonyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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 403.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-N-(3-methoxypropyl)-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 20901120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).