3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide

C18H16BrN5O4S2 — CID 90396220

IUPAC3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(Br)c[nH]c3n2)c(CO)c1
InChIInChI=1S/C18H16BrN5O4S2/c1-28-13-3-2-11(12(6-13)9-25)8-24(18-21-10-22-29-18)30(26,27)16-5-4-14-15(19)7-20-17(14)23-16/h2-7,10,25H,8-9H2,1H3,(H,20,23)
InChIKeyJLOXRESRXKUSCM-UHFFFAOYSA-N
MW510.40 g/mol
LogP3.07
Rot. Bonds7

About 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide

3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide (PubChem CID 90396220) has the molecular formula C18H16BrN5O4S2 and a molecular weight of 510.40 g/mol. Its IUPAC name is 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide
PubChem CID90396220
Molecular FormulaC18H16BrN5O4S2
Molecular Weight510.40 g/mol
Exact Mass508.98
IUPAC Name3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(Br)c[nH]c3n2)c(CO)c1
InChIInChI=1S/C18H16BrN5O4S2/c1-28-13-3-2-11(12(6-13)9-25)8-24(18-21-10-22-29-18)30(26,27)16-5-4-14-15(19)7-20-17(14)23-16/h2-7,10,25H,8-9H2,1H3,(H,20,23)
InChIKeyJLOXRESRXKUSCM-UHFFFAOYSA-N
XLogP3.07
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide with MolForge

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Related Compounds

2,4,5-trifluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 67966730
4-(bromomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284123
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146629958
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284004
1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
CID 135284311
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 118109227
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285413
ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 118342844
3-bromo-5-methoxy-1H-indole;ethane
CID 145418707
4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145405866

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide?
The IUPAC name of 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide (CID 90396220) is 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide.
What is the SMILES notation for 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide?
The canonical SMILES for 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(Br)c[nH]c3n2)c(CO)c1.
What is the InChIKey of 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide?
The InChIKey is JLOXRESRXKUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O4S2/c1-28-13-3-2-11(12(6-13)9-25)8-24(18-21-10-22-29-18)30(26,27)16-5-4-14-15(19)7-20-17(14)23-16/h2-7,10,25H,8-9H2,1H3,(H,20,23).
What are the key properties of 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide?
3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide has a molecular weight of 510.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-6-sulfonamide is sourced from PubChem (CID 90396220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).