N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide

C18H24N6O4S — CID 110171679

IUPACN-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H24N6O4S/c1-22(2)11-5-10-19-29(27,28)13-8-6-12(7-9-13)15-20-14-16(21-15)23(3)18(26)24(4)17(14)25/h6-9,19H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyAXYJTNSQPXSSAK-UHFFFAOYSA-N
MW420.50 g/mol
LogP-0.14
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide

N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide (PubChem CID 110171679) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
PubChem CID110171679
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC NameN-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H24N6O4S/c1-22(2)11-5-10-19-29(27,28)13-8-6-12(7-9-13)15-20-14-16(21-15)23(3)18(26)24(4)17(14)25/h6-9,19H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyAXYJTNSQPXSSAK-UHFFFAOYSA-N
XLogP-0.14
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide (CID 110171679) is N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide?
The InChIKey is AXYJTNSQPXSSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-22(2)11-5-10-19-29(27,28)13-8-6-12(7-9-13)15-20-14-16(21-15)23(3)18(26)24(4)17(14)25/h6-9,19H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide has a molecular weight of 420.50 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide is sourced from PubChem (CID 110171679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).