N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide

C22H31N5O4S — CID 135419200

IUPACN-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)
InChIKeyVMVZVLPMWCBOFI-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.10
Rot. Bonds5

About N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide

N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide (PubChem CID 135419200) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide
PubChem CID135419200
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)
InChIKeyVMVZVLPMWCBOFI-UHFFFAOYSA-N
XLogP3.10
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Sildenafil
CID 135398744
Sildenafil Citrate
CID 135413523
Udenafil
CID 135413547
3-Ethyl-5-(5-((4-ethylpiperazin-1-yl)sulfonyl)-2-propoxyphenyl)-2-(pyridin-2-ylmethyl)-2,6-dihydro-7H-pyrazolo(4,3-d)pyrimidin-7-one
CID 135430996
Desmethylsildenafil
CID 135455980
5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
Lodenafil
CID 135452901
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide
CID 135447056
Homosildenafil
CID 135565273
UK-150564
CID 135539056
Propan-2-Yl {[4-Ethoxy-3-(1-Methyl-7-Oxo-3-Propyl-6,7-Dihydro-1h-Pyrazolo[4,3-D]pyrimidin-5-Yl)phenyl]sulfonyl}carbamate
CID 135566614
{1-[3-(1-Methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxy-benzenesulfonyl]-piperidin-4-ylmethyl}-phosphonic acid monoethyl ester
CID 135506388

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide (CID 135419200) is N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1.
What is the InChIKey of N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide?
The InChIKey is VMVZVLPMWCBOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28).
What are the key properties of N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide?
N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide has a molecular weight of 461.59 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 135419200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).