4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide

C30H35N5O3S — CID 162736410

IUPAC4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(-c2ccc(N3CCN(C4COC4)CC3)cc2)cc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)n2C
InChIInChI=1S/C30H35N5O3S/c1-21-27-17-29(23-7-11-26(12-8-23)39(36,37)32(2)3)33(4)30(27)18-28(31-21)22-5-9-24(10-6-22)34-13-15-35(16-14-34)25-19-38-20-25/h5-12,17-18,25H,13-16,19-20H2,1-4H3
InChIKeyPKRJKZIJRLJNAY-UHFFFAOYSA-N
MW545.71 g/mol
LogP3.99
Rot. Bonds6

About 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide

4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 162736410) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID162736410
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC Name4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(-c2ccc(N3CCN(C4COC4)CC3)cc2)cc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)n2C
InChIInChI=1S/C30H35N5O3S/c1-21-27-17-29(23-7-11-26(12-8-23)39(36,37)32(2)3)33(4)30(27)18-28(31-21)22-5-9-24(10-6-22)34-13-15-35(16-14-34)25-19-38-20-25/h5-12,17-18,25H,13-16,19-20H2,1-4H3
InChIKeyPKRJKZIJRLJNAY-UHFFFAOYSA-N
XLogP3.99
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-dimethyl-2-(3-methylsulfonylphenyl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolo[3,2-c]pyridine
CID 162736348
1-cyclopropyl-4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-fluorophenyl]piperidin-4-ol
CID 162736435
4-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-1-propan-2-ylpiperidin-4-ol
CID 162736408
1-methyl-2-(4-methylsulfonylphenyl)-6-[4-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]imidazo[4,5-c]pyridine
CID 169154269
1-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridin-6-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 169154288
4-[4-[[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]methyl]piperazin-1-yl]-2-methylbutan-2-ol;ethane
CID 162736287
6-(2,5-difluoro-4-piperazin-1-ylphenyl)-1,4-dimethyl-2-(4-methylsulfonylphenyl)pyrrolo[3,2-c]pyridine
CID 162736419
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
CID 146274727
N,N-dimethyl-4-[4-(methylamino)piperidin-1-yl]benzenesulfonamide
CID 60807414
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118537783
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
CID 171566175

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide (CID 162736410) is 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide is Cc1nc(-c2ccc(N3CCN(C4COC4)CC3)cc2)cc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)n2C.
What is the InChIKey of 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PKRJKZIJRLJNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-21-27-17-29(23-7-11-26(12-8-23)39(36,37)32(2)3)33(4)30(27)18-28(31-21)22-5-9-24(10-6-22)34-13-15-35(16-14-34)25-19-38-20-25/h5-12,17-18,25H,13-16,19-20H2,1-4H3.
What are the key properties of 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide?
4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 545.71 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-dimethyl-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 162736410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).