4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide

C16H21N7O3S — CID 54675564

IUPAC4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCCN(CCO)c1ccc(S(=O)(=O)NC)cc1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H21N7O3S/c1-3-23(6-7-24)13-5-4-11(27(25,26)17-2)8-12(13)22-16-14-15(19-9-18-14)20-10-21-16/h4-5,8-10,17,24H,3,6-7H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyUVUFYBBIBPTCEI-UHFFFAOYSA-N
MW391.46 g/mol
LogP0.82
Rot. Bonds8

About 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide

4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (PubChem CID 54675564) has the molecular formula C16H21N7O3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
PubChem CID54675564
Molecular FormulaC16H21N7O3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
SMILESCCN(CCO)c1ccc(S(=O)(=O)NC)cc1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H21N7O3S/c1-3-23(6-7-24)13-5-4-11(27(25,26)17-2)8-12(13)22-16-14-15(19-9-18-14)20-10-21-16/h4-5,8-10,17,24H,3,6-7H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyUVUFYBBIBPTCEI-UHFFFAOYSA-N
XLogP0.82
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The IUPAC name of 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide (CID 54675564) is 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The canonical SMILES for 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is CCN(CCO)c1ccc(S(=O)(=O)NC)cc1Nc1ncnc2nc[nH]c12.
What is the InChIKey of 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
The InChIKey is UVUFYBBIBPTCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3S/c1-3-23(6-7-24)13-5-4-11(27(25,26)17-2)8-12(13)22-16-14-15(19-9-18-14)20-10-21-16/h4-5,8-10,17,24H,3,6-7H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide?
4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide has a molecular weight of 391.46 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).