4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C34H21Cl2F2IN6O4S2 — CID 160532523

IUPAC4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(Cl)cc3c3c(I)c(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c3cnc(Cl)cc3c3cc(F)cnc32)cc1
InChIInChI=1S/C17H10ClFIN3O2S.C17H11ClFN3O2S/c1-9-2-4-10(5-3-9)26(24,25)23-13-8-21-14(18)6-11(13)15-16(20)12(19)7-22-17(15)23;1-10-2-4-12(5-3-10)25(23,24)22-15-9-20-16(18)7-13(15)14-6-11(19)8-21-17(14)22/h2-8H,1H3;2-9H,1H3
InChIKeyQVSRQCMKWMJGQH-UHFFFAOYSA-N
MW877.52 g/mol
LogP8.45
Rot. Bonds4

About 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 160532523) has the molecular formula C34H21Cl2F2IN6O4S2 and a molecular weight of 877.52 g/mol. Its IUPAC name is 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID160532523
Molecular FormulaC34H21Cl2F2IN6O4S2
Molecular Weight877.52 g/mol
Exact Mass875.95
IUPAC Name4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(Cl)cc3c3c(I)c(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c3cnc(Cl)cc3c3cc(F)cnc32)cc1
InChIInChI=1S/C17H10ClFIN3O2S.C17H11ClFN3O2S/c1-9-2-4-10(5-3-9)26(24,25)23-13-8-21-14(18)6-11(13)15-16(20)12(19)7-22-17(15)23;1-10-2-4-12(5-3-10)25(23,24)22-15-9-20-16(18)7-13(15)14-6-11(19)8-21-17(14)22/h2-8H,1H3;2-9H,1H3
InChIKeyQVSRQCMKWMJGQH-UHFFFAOYSA-N
XLogP8.45
TPSA129.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.52
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Related Compounds

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
N-[2-chloro-5-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 46898104
N-[2-chloro-5-(6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 46913315
N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 155559122
1-(2-{[(isobutylamino)carbonyl]amino}ethyl)-N,N-dimethyl-1H-1,2,3-benzotriazole-5-sulfonamide
CID 46389107
1-(4-Ethylbenzenesulfonyl)-4-{[3-(4-fluorophenyl)-3H-imidazo[4,5-B]pyridin-2-YL]methyl}piperazine
CID 46389110
1-(3-Chloro-4-fluorobenzenesulfonyl)-4-{[3-(3,5-dimethylphenyl)-3H-imidazo[4,5-B]pyridin-2-YL]methyl}piperazine
CID 46389127
4-azepan-1-yl-N-(3-bromobenzyl)[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 46389144
1-{[3-(3-Fluorophenyl)-3H-imidazo[4,5-B]pyridin-2-YL]methyl}-4-(4-methylbenzenesulfonyl)piperazine
CID 46389161
1-(4-Ethylbenzenesulfonyl)-4-{[3-(3-fluorophenyl)-3H-imidazo[4,5-B]pyridin-2-YL]methyl}piperazine
CID 46389173
1-(3-Chloro-4-fluorobenzenesulfonyl)-4-{[3-(4-methylphenyl)-3H-imidazo[4,5-B]pyridin-2-YL]methyl}piperazine
CID 50830747

Frequently Asked Questions

What is the IUPAC name of 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 160532523) is 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Cc1ccc(S(=O)(=O)n2c3cnc(Cl)cc3c3c(I)c(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c3cnc(Cl)cc3c3cc(F)cnc32)cc1.
What is the InChIKey of 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is QVSRQCMKWMJGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFIN3O2S.C17H11ClFN3O2S/c1-9-2-4-10(5-3-9)26(24,25)23-13-8-21-14(18)6-11(13)15-16(20)12(19)7-22-17(15)23;1-10-2-4-12(5-3-10)25(23,24)22-15-9-20-16(18)7-13(15)14-6-11(19)8-21-17(14)22/h2-8H,1H3;2-9H,1H3.
What are the key properties of 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 877.52 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-chloro-12-fluoro-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 160532523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).