N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide

C27H32N4O4S — CID 3459330

IUPACN,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4n[nH]c(C)c43)o2)cc1
InChIInChI=1S/C27H32N4O4S/c1-6-31(7-2)36(33,34)18-10-8-17(9-11-18)21-12-13-22(35-21)25-23-16(3)29-30-26(23)28-19-14-27(4,5)15-20(32)24(19)25/h8-13,25H,6-7,14-15H2,1-5H3,(H2,28,29,30)
InChIKeyMNBCSYQGNSOPKF-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.21
Rot. Bonds6

About N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide

N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide (PubChem CID 3459330) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide
PubChem CID3459330
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4n[nH]c(C)c43)o2)cc1
InChIInChI=1S/C27H32N4O4S/c1-6-31(7-2)36(33,34)18-10-8-17(9-11-18)21-12-13-22(35-21)25-23-16(3)29-30-26(23)28-19-14-27(4,5)15-20(32)24(19)25/h8-13,25H,6-7,14-15H2,1-5H3,(H2,28,29,30)
InChIKeyMNBCSYQGNSOPKF-UHFFFAOYSA-N
XLogP5.21
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809335
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
CID 1478031
5-[5-(3,4-dichlorophenyl)furan-2-yl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 3672288
(4S)-7,7-dimethyl-3-(4-methylphenyl)-4-(4-nitrophenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136878482
3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 137176168
(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136864981
(6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1219478
N,N-diethyl-4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20958862
(5R)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874257
(5S)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874258

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide (CID 3459330) is N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4n[nH]c(C)c43)o2)cc1.
What is the InChIKey of N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide?
The InChIKey is MNBCSYQGNSOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-6-31(7-2)36(33,34)18-10-8-17(9-11-18)21-12-13-22(35-21)25-23-16(3)29-30-26(23)28-19-14-27(4,5)15-20(32)24(19)25/h8-13,25H,6-7,14-15H2,1-5H3,(H2,28,29,30).
What are the key properties of N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide?
N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide has a molecular weight of 508.64 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[5-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl)furan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3459330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).