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

C19H19N5O2S2 — CID 7185123

IUPAC10-(benzenesulfonyl)-N-cyclohexyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIInChI=1S/C19H19N5O2S2/c25-28(26,14-9-5-2-6-10-14)19-18-21-17(20-13-7-3-1-4-8-13)16-15(11-12-27-16)24(18)23-22-19/h2,5-6,9-13H,1,3-4,7-8H2,(H,20,21)
InChIKeyWZPLASCIIHQSOL-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.92
Rot. Bonds4

About 10-(benzenesulfonyl)-N-cyclohexyl-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-cyclohexyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 7185123) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-N-cyclohexyl-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-cyclohexyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID7185123
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name10-(benzenesulfonyl)-N-cyclohexyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIInChI=1S/C19H19N5O2S2/c25-28(26,14-9-5-2-6-10-14)19-18-21-17(20-13-7-3-1-4-8-13)16-15(11-12-27-16)24(18)23-22-19/h2,5-6,9-13H,1,3-4,7-8H2,(H,20,21)
InChIKeyWZPLASCIIHQSOL-UHFFFAOYSA-N
XLogP3.92
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-N-cyclohexyl-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-cyclohexyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 7185123) is 10-(benzenesulfonyl)-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12.
What is the InChIKey of 10-(benzenesulfonyl)-N-cyclohexyl-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 WZPLASCIIHQSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c25-28(26,14-9-5-2-6-10-14)19-18-21-17(20-13-7-3-1-4-8-13)16-15(11-12-27-16)24(18)23-22-19/h2,5-6,9-13H,1,3-4,7-8H2,(H,20,21).
What are the key properties of 10-(benzenesulfonyl)-N-cyclohexyl-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-cyclohexyl-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 413.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-N-cyclohexyl-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 7185123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).