4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide

C17H21N7O3S — CID 67996249

IUPAC4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2CO)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C17H21N7O3S/c1-18-28(26,27)12-4-5-14(24-6-2-3-11(24)8-25)13(7-12)23-17-15-16(20-9-19-15)21-10-22-17/h4-5,7,9-11,18,25H,2-3,6,8H2,1H3,(H2,19,20,21,22,23)
InChIKeyCWXOFKFHBDZRPD-UHFFFAOYSA-N
MW403.47 g/mol
LogP0.97
Rot. Bonds6

About 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide

4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (PubChem CID 67996249) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
PubChem CID67996249
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2CO)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C17H21N7O3S/c1-18-28(26,27)12-4-5-14(24-6-2-3-11(24)8-25)13(7-12)23-17-15-16(20-9-19-15)21-10-22-17/h4-5,7,9-11,18,25H,2-3,6,8H2,1H3,(H2,19,20,21,22,23)
InChIKeyCWXOFKFHBDZRPD-UHFFFAOYSA-N
XLogP0.97
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (CID 67996249) is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The canonical SMILES for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC2CO)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The InChIKey is CWXOFKFHBDZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-18-28(26,27)12-4-5-14(24-6-2-3-11(24)8-25)13(7-12)23-17-15-16(20-9-19-15)21-10-22-17/h4-5,7,9-11,18,25H,2-3,6,8H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is sourced from PubChem (CID 67996249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).