5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

C35H36ClN5O4S2 — CID 123622726

IUPAC5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCCCCc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.Cc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)CCN4C)cc1
InChIInChI=1S/C18H19ClN2O2S.C17H17N3O2S/c1-3-4-5-14-12-20-18-16(17(14)19)10-11-21(18)24(22,23)15-8-6-13(2)7-9-15;1-12-3-5-14(6-4-12)23(21,22)20-10-8-15-16-13(7-9-19(16)2)11-18-17(15)20/h6-12H,3-5H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3
InChIKeyTWNZWPNHKGVBEV-UHFFFAOYSA-N
MW690.29 g/mol
LogP7.15
Rot. Bonds7

About 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (PubChem CID 123622726) has the molecular formula C35H36ClN5O4S2 and a molecular weight of 690.29 g/mol. Its IUPAC name is 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.

Molecular Properties

Compound Name5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
PubChem CID123622726
Molecular FormulaC35H36ClN5O4S2
Molecular Weight690.29 g/mol
Exact Mass689.19
IUPAC Name5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCCCCc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.Cc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)CCN4C)cc1
InChIInChI=1S/C18H19ClN2O2S.C17H17N3O2S/c1-3-4-5-14-12-20-18-16(17(14)19)10-11-21(18)24(22,23)15-8-6-13(2)7-9-15;1-12-3-5-14(6-4-12)23(21,22)20-10-8-15-16-13(7-9-19(16)2)11-18-17(15)20/h6-12H,3-5H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3
InChIKeyTWNZWPNHKGVBEV-UHFFFAOYSA-N
XLogP7.15
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.29
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene with MolForge

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Related Compounds

1-(3-Chlorophenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline
CID 90469380
4-[4-Chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162659694
4-[4-(Benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162665148
4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 44228967
4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 52942088
2-(4-Chlorophenyl)-3-[1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]triazol-4-yl]imidazo[1,2-a]pyridine
CID 155255069
4-chloro-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156012983
7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171351055
3-[2-[2-(4-Fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 162411029
4-(2-{[7-(3-chloro-4-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}ethyl)benzenesulfonamide
CID 1522510
4-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-N-ethynyl-N-methylbenzenesulfonamide
CID 177642319
N-((3R,4R)-1-benzyl-4-Methylpiperidin-3-yl)-N-Methyl-7-tosyl-7H-pyrrolo[2,3-d]pyriMidin-4-aMine
CID 15984680

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The IUPAC name of 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (CID 123622726) is 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.
What is the SMILES notation for 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The canonical SMILES for 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is CCCCc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.Cc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)CCN4C)cc1.
What is the InChIKey of 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The InChIKey is TWNZWPNHKGVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S.C17H17N3O2S/c1-3-4-5-14-12-20-18-16(17(14)19)10-11-21(18)24(22,23)15-8-6-13(2)7-9-15;1-12-3-5-14(6-4-12)23(21,22)20-10-8-15-16-13(7-9-19(16)2)11-18-17(15)20/h6-12H,3-5H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3.
What are the key properties of 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene has a molecular weight of 690.29 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is sourced from PubChem (CID 123622726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).