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

C22H18ClN5O2S2 — CID 18560564

IUPACN-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIInChI=1S/C22H18ClN5O2S2/c1-2-27(14-15-6-4-3-5-7-15)20-19-18(12-13-31-19)28-21(24-20)22(25-26-28)32(29,30)17-10-8-16(23)9-11-17/h3-13H,2,14H2,1H3
InChIKeyXRAGUHYDMVCANH-UHFFFAOYSA-N
MW484.01 g/mol
LogP4.85
Rot. Bonds6

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

N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18560564) has the molecular formula C22H18ClN5O2S2 and a molecular weight of 484.01 g/mol. Its IUPAC name is N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 NameN-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18560564
Molecular FormulaC22H18ClN5O2S2
Molecular Weight484.01 g/mol
Exact Mass483.06
IUPAC NameN-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIInChI=1S/C22H18ClN5O2S2/c1-2-27(14-15-6-4-3-5-7-15)20-19-18(12-13-31-19)28-21(24-20)22(25-26-28)32(29,30)17-10-8-16(23)9-11-17/h3-13H,2,14H2,1H3
InChIKeyXRAGUHYDMVCANH-UHFFFAOYSA-N
XLogP4.85
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.01
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18560564) is N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12.
What is the InChIKey of N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 XRAGUHYDMVCANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S2/c1-2-27(14-15-6-4-3-5-7-15)20-19-18(12-13-31-19)28-21(24-20)22(25-26-28)32(29,30)17-10-8-16(23)9-11-17/h3-13H,2,14H2,1H3.
What are the key properties of N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 484.01 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-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 18560564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).