N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide

C21H21N5O4S — CID 11690712

IUPACN-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)[nH]c2c1=O
InChIInChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
InChIKeyMQFLPQUECNRXNT-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.97
Rot. Bonds7

About N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide

N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide (PubChem CID 11690712) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide
PubChem CID11690712
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide
SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)[nH]c2c1=O
InChIInChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28)
InChIKeyMQFLPQUECNRXNT-UHFFFAOYSA-N
XLogP1.97
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 11525283
1-butyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 11781054
2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetonitrile
CID 10980237
N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 51702797
8-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 22266779
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
CID 142577823
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 68893763
4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 15587304
4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 144614843
N-benzyl-4-(4,5-dimethylpyridazin-3-yl)benzenesulfonamide
CID 157019017

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide (CID 11690712) is N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)[nH]c2c1=O.
What is the InChIKey of N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide?
The InChIKey is MQFLPQUECNRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-2-12-26-20(27)17-19(25-21(26)28)24-18(23-17)15-8-10-16(11-9-15)31(29,30)22-13-14-6-4-3-5-7-14/h3-11,22H,2,12-13H2,1H3,(H,23,24)(H,25,28).
What are the key properties of N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide?
N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide is sourced from PubChem (CID 11690712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).