10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C18H16ClN5O3S2 — CID 20901160

IUPAC10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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)(c1ccc(Cl)cc1)c1nnn2c1nc(NCC1CCCO1)c1sccc12
InChIInChI=1S/C18H16ClN5O3S2/c19-11-3-5-13(6-4-11)29(25,26)18-17-21-16(20-10-12-2-1-8-27-12)15-14(7-9-28-15)24(17)23-22-18/h3-7,9,12H,1-2,8,10H2,(H,20,21)
InChIKeyUWAOFCDQBWBLQX-UHFFFAOYSA-N
MW449.95 g/mol
LogP3.42
Rot. Bonds5

About 10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 20901160) has the molecular formula C18H16ClN5O3S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is 10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID20901160
Molecular FormulaC18H16ClN5O3S2
Molecular Weight449.95 g/mol
Exact Mass449.04
IUPAC Name10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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)(c1ccc(Cl)cc1)c1nnn2c1nc(NCC1CCCO1)c1sccc12
InChIInChI=1S/C18H16ClN5O3S2/c19-11-3-5-13(6-4-11)29(25,26)18-17-21-16(20-10-12-2-1-8-27-12)15-14(7-9-28-15)24(17)23-22-18/h3-7,9,12H,1-2,8,10H2,(H,20,21)
InChIKeyUWAOFCDQBWBLQX-UHFFFAOYSA-N
XLogP3.42
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 20901160) is 10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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)(c1ccc(Cl)cc1)c1nnn2c1nc(NCC1CCCO1)c1sccc12.
What is the InChIKey of 10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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 UWAOFCDQBWBLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S2/c19-11-3-5-13(6-4-11)29(25,26)18-17-21-16(20-10-12-2-1-8-27-12)15-14(7-9-28-15)24(17)23-22-18/h3-7,9,12H,1-2,8,10H2,(H,20,21).
What are the key properties of 10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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 449.95 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-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 20901160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).