N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide

C23H24BrN5O4S — CID 135908323

IUPACN-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1ncc2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)c4ccc(Br)cc4)ccc3OCC)nc21
InChIInChI=1S/C23H24BrN5O4S/c1-4-12-29-22-19(14-25-29)23(30)27-21(26-22)18-13-17(10-11-20(18)33-5-2)34(31,32)28(3)16-8-6-15(24)7-9-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,26,27,30)
InChIKeyTWAMZZQMDNMQRC-UHFFFAOYSA-N
MW546.45 g/mol
LogP4.18
Rot. Bonds8

About N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide

N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 135908323) has the molecular formula C23H24BrN5O4S and a molecular weight of 546.45 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide
PubChem CID135908323
Molecular FormulaC23H24BrN5O4S
Molecular Weight546.45 g/mol
Exact Mass545.07
IUPAC NameN-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCn1ncc2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)c4ccc(Br)cc4)ccc3OCC)nc21
InChIInChI=1S/C23H24BrN5O4S/c1-4-12-29-22-19(14-25-29)23(30)27-21(26-22)18-13-17(10-11-20(18)33-5-2)34(31,32)28(3)16-8-6-15(24)7-9-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,26,27,30)
InChIKeyTWAMZZQMDNMQRC-UHFFFAOYSA-N
XLogP4.18
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-ethoxy-5-(2-morpholin-4-ylacetyl)phenyl]-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135738544
8-bromo-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-purino[9,8-a]pyridin-4-one
CID 135964422
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-methyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 59868502
3-(5,7-dihydroxy-4-oxo-8-propyl-3H-quinazolin-2-yl)-4-ethoxybenzenesulfonamide
CID 137123444
2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515
2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate
CID 136618789
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073052
3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide
CID 135884499
2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
CID 135798066

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide (CID 135908323) is N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide is CCCn1ncc2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)c4ccc(Br)cc4)ccc3OCC)nc21.
What is the InChIKey of N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is TWAMZZQMDNMQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O4S/c1-4-12-29-22-19(14-25-29)23(30)27-21(26-22)18-13-17(10-11-20(18)33-5-2)34(31,32)28(3)16-8-6-15(24)7-9-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,26,27,30).
What are the key properties of N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide?
N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 546.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-ethoxy-N-methyl-3-(4-oxo-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 135908323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).