N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

C24H34N6O3S — CID 141451382

IUPACN-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIInChI=1S/C24H34N6O3S/c1-4-6-15-26-34(32,33)19-13-11-17(12-14-19)27-24-25-16-21-22(28-24)30(18-9-7-8-10-18)20(5-2)23(31)29(21)3/h11-14,16,18,20,26H,4-10,15H2,1-3H3,(H,25,27,28)/t20-/m1/s1
InChIKeyXEXSGNRGTBSSOU-HXUWFJFHSA-N
MW486.64 g/mol
LogP3.80
Rot. Bonds9

About N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 141451382) has the molecular formula C24H34N6O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID141451382
Molecular FormulaC24H34N6O3S
Molecular Weight486.64 g/mol
Exact Mass486.24
IUPAC NameN-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIInChI=1S/C24H34N6O3S/c1-4-6-15-26-34(32,33)19-13-11-17(12-14-19)27-24-25-16-21-22(28-24)30(18-9-7-8-10-18)20(5-2)23(31)29(21)3/h11-14,16,18,20,26H,4-10,15H2,1-3H3,(H,25,27,28)/t20-/m1/s1
InChIKeyXEXSGNRGTBSSOU-HXUWFJFHSA-N
XLogP3.80
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Acetylsulfadiazine
CID 64952
Ihmt-mst1-58
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CID 122187640
4-[[7'-[(1R,2R)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzenesulfonamide
CID 168287551
2-(4-pyridin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 20970546
N-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 56953735
3-[[(3R)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 87056019
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide
CID 141451364
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 141451372
N-cyclopentyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 141451381
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 141451386
US11066404, Example 1
CID 146473748

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 141451382) is N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1.
What is the InChIKey of N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is XEXSGNRGTBSSOU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H34N6O3S/c1-4-6-15-26-34(32,33)19-13-11-17(12-14-19)27-24-25-16-21-22(28-24)30(18-9-7-8-10-18)20(5-2)23(31)29(21)3/h11-14,16,18,20,26H,4-10,15H2,1-3H3,(H,25,27,28)/t20-/m1/s1.
What are the key properties of N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide has a molecular weight of 486.64 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 141451382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).