N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide

C18H20F3N7O2S — CID 67996595

IUPACN-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC(C(F)(F)F)C2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H20F3N7O2S/c1-22-31(29,30)12-4-5-14(28-6-2-3-11(8-28)18(19,20)21)13(7-12)27-17-15-16(24-9-23-15)25-10-26-17/h4-5,7,9-11,22H,2-3,6,8H2,1H3,(H2,23,24,25,26,27)
InChIKeyIHMDTDCUBTWUJE-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.78
Rot. Bonds5

About N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide

N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide (PubChem CID 67996595) has the molecular formula C18H20F3N7O2S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
PubChem CID67996595
Molecular FormulaC18H20F3N7O2S
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC NameN-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC(C(F)(F)F)C2)c(Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H20F3N7O2S/c1-22-31(29,30)12-4-5-14(28-6-2-3-11(8-28)18(19,20)21)13(7-12)27-17-15-16(24-9-23-15)25-10-26-17/h4-5,7,9-11,22H,2-3,6,8H2,1H3,(H2,23,24,25,26,27)
InChIKeyIHMDTDCUBTWUJE-UHFFFAOYSA-N
XLogP2.78
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The IUPAC name of N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide (CID 67996595) is N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC(C(F)(F)F)C2)c(Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The InChIKey is IHMDTDCUBTWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O2S/c1-22-31(29,30)12-4-5-14(28-6-2-3-11(8-28)18(19,20)21)13(7-12)27-17-15-16(24-9-23-15)25-10-26-17/h4-5,7,9-11,22H,2-3,6,8H2,1H3,(H2,23,24,25,26,27).
What are the key properties of N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide has a molecular weight of 455.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 67996595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).