3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine

C22H28N4O3S — CID 95853365

IUPAC3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3c(C(C)C)[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C22H28N4O3S/c1-16(2)21-20(19-5-4-10-23-22(19)24-21)15-25-11-13-26(14-12-25)30(27,28)18-8-6-17(29-3)7-9-18/h4-10,16H,11-15H2,1-3H3,(H,23,24)
InChIKeyIBLWATIHGFZREY-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.20
Rot. Bonds6

About 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 95853365) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID95853365
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3c(C(C)C)[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C22H28N4O3S/c1-16(2)21-20(19-5-4-10-23-22(19)24-21)15-25-11-13-26(14-12-25)30(27,28)18-8-6-17(29-3)7-9-18/h4-10,16H,11-15H2,1-3H3,(H,23,24)
InChIKeyIBLWATIHGFZREY-UHFFFAOYSA-N
XLogP3.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-ethylpiperazin-1-yl)methyl]-2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 92591769
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine
CID 46389083
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 55831195
(2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809203
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
5-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120902392
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine (CID 95853365) is 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine is COc1ccc(S(=O)(=O)N2CCN(Cc3c(C(C)C)[nH]c4ncccc34)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IBLWATIHGFZREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-16(2)21-20(19-5-4-10-23-22(19)24-21)15-25-11-13-26(14-12-25)30(27,28)18-8-6-17(29-3)7-9-18/h4-10,16H,11-15H2,1-3H3,(H,23,24).
What are the key properties of 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 428.56 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 95853365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).