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

C20H12ClF2N5O2S2 — CID 51366240

IUPAC10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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(NCc1cc(F)cc(F)c1)c1sccc12
InChIInChI=1S/C20H12ClF2N5O2S2/c21-12-1-3-15(4-2-12)32(29,30)20-19-25-18(17-16(5-6-31-17)28(19)27-26-20)24-10-11-7-13(22)9-14(23)8-11/h1-9H,10H2,(H,24,25)
InChIKeyUGLNZDKMUQUPRO-UHFFFAOYSA-N
MW491.93 g/mol
LogP4.72
Rot. Bonds5

About 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 51366240) has the molecular formula C20H12ClF2N5O2S2 and a molecular weight of 491.93 g/mol. Its IUPAC name is 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID51366240
Molecular FormulaC20H12ClF2N5O2S2
Molecular Weight491.93 g/mol
Exact Mass491.01
IUPAC Name10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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(NCc1cc(F)cc(F)c1)c1sccc12
InChIInChI=1S/C20H12ClF2N5O2S2/c21-12-1-3-15(4-2-12)32(29,30)20-19-25-18(17-16(5-6-31-17)28(19)27-26-20)24-10-11-7-13(22)9-14(23)8-11/h1-9H,10H2,(H,24,25)
InChIKeyUGLNZDKMUQUPRO-UHFFFAOYSA-N
XLogP4.72
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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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Related Compounds

10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590272
N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 20901174
10-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590229
3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 2138049
10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590276
10-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 20901219
10-[4-(1,1-difluoroethyl)phenyl]sulfonyl-N-[(4-methylthiophen-2-yl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 71625578
N-methyl-10-(4-methylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 70259273
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
10-(4-ethylphenyl)sulfonyl-N-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559972
N-(3-ethylphenyl)-10-(4-ethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559977
7-[4-(4-chlorophenyl)piperazin-1-yl]-10-(4-ethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 22424733

Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 51366240) is 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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(NCc1cc(F)cc(F)c1)c1sccc12.
What is the InChIKey of 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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 UGLNZDKMUQUPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N5O2S2/c21-12-1-3-15(4-2-12)32(29,30)20-19-25-18(17-16(5-6-31-17)28(19)27-26-20)24-10-11-7-13(22)9-14(23)8-11/h1-9H,10H2,(H,24,25).
What are the key properties of 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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 491.93 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-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 51366240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).