4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide

C27H26N4O3S — CID 55506969

IUPAC4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)c2)cc1
InChIInChI=1S/C27H26N4O3S/c1-18-5-8-21(9-6-18)30-35(33,34)22-10-7-19(2)24(16-22)27(32)31-14-11-20(12-15-31)25-17-29-26-23(25)4-3-13-28-26/h3-11,13,16-17,30H,12,14-15H2,1-2H3,(H,28,29)
InChIKeyWPRZXZMQNABYAA-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.91
Rot. Bonds5

About 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide

4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide (PubChem CID 55506969) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
PubChem CID55506969
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)c2)cc1
InChIInChI=1S/C27H26N4O3S/c1-18-5-8-21(9-6-18)30-35(33,34)22-10-7-19(2)24(16-22)27(32)31-14-11-20(12-15-31)25-17-29-26-23(25)4-3-13-28-26/h3-11,13,16-17,30H,12,14-15H2,1-2H3,(H,28,29)
InChIKeyWPRZXZMQNABYAA-UHFFFAOYSA-N
XLogP4.91
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 167753472
(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 71943403
[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 24632257
4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzamide
CID 75466601
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CID 154807514
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
(2,3-dimethyl-1H-indol-5-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 55552636
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
2,2-dimethyl-N-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]propanamide
CID 55553104
7,7-dimethyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6,8-dihydro-1H-quinoline-2,5-dione
CID 56565457
4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-10H-acridin-9-one
CID 154841341
2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 55528927

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide (CID 55506969) is 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)c2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide?
The InChIKey is WPRZXZMQNABYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18-5-8-21(9-6-18)30-35(33,34)22-10-7-19(2)24(16-22)27(32)31-14-11-20(12-15-31)25-17-29-26-23(25)4-3-13-28-26/h3-11,13,16-17,30H,12,14-15H2,1-2H3,(H,28,29).
What are the key properties of 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide?
4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide has a molecular weight of 486.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55506969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).