3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride

C20H23ClN2O4S — CID 135386362

IUPAC3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride
SMILESCCCOc1ccc(S(=O)(=O)Cl)cc1C1=Nc2c(CCC)cn(C)c(=O)c2C1
InChIInChI=1S/C20H23ClN2O4S/c1-4-6-13-12-23(3)20(24)16-11-17(22-19(13)16)15-10-14(28(21,25)26)7-8-18(15)27-9-5-2/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyBZCZELQHLUDSOC-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.73
Rot. Bonds7

About 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride

3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride (PubChem CID 135386362) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride
PubChem CID135386362
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride
SMILESCCCOc1ccc(S(=O)(=O)Cl)cc1C1=Nc2c(CCC)cn(C)c(=O)c2C1
InChIInChI=1S/C20H23ClN2O4S/c1-4-6-13-12-23(3)20(24)16-11-17(22-19(13)16)15-10-14(28(21,25)26)7-8-18(15)27-9-5-2/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyBZCZELQHLUDSOC-UHFFFAOYSA-N
XLogP3.73
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde
CID 135386421
2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
CID 135385215
5-methyl-7-(5-methylsulfonyl-2-propoxyphenyl)-[1,3]oxazolo[5,4-c]pyridin-4-one
CID 118028193
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146624467
4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-ethylbenzenesulfonyl chloride
CID 52985853
2-[5-[4,4-bis(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-ethyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate;ethyl 2-[4-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetate;3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxybenzenesulfonyl chloride;hydrochloride
CID 163487665
2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515
4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride
CID 23139638
2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide
CID 154282565
3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride
CID 90833028

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride?
The IUPAC name of 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride (CID 135386362) is 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride?
The canonical SMILES for 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride is CCCOc1ccc(S(=O)(=O)Cl)cc1C1=Nc2c(CCC)cn(C)c(=O)c2C1.
What is the InChIKey of 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride?
The InChIKey is BZCZELQHLUDSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-6-13-12-23(3)20(24)16-11-17(22-19(13)16)15-10-14(28(21,25)26)7-8-18(15)27-9-5-2/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride?
3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride has a molecular weight of 422.93 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxybenzenesulfonyl chloride is sourced from PubChem (CID 135386362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).