2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine

C25H31ClF3N5O2S — CID 142228403

IUPAC2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCCCC2)nc2ccccc12.CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H24N4.C8H7ClF3NO2S/c1-21(2)16-14-10-6-7-11-15(14)19-17(20-16)18-12-13-8-4-3-5-9-13;1-13-16(14,15)7-4-5(8(10,11)12)2-3-6(7)9/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19,20);2-4,13H,1H3
InChIKeyYBGUVUQYJXBWPH-UHFFFAOYSA-N
MW558.07 g/mol
LogP5.95
Rot. Bonds6

About 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine

2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 142228403) has the molecular formula C25H31ClF3N5O2S and a molecular weight of 558.07 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID142228403
Molecular FormulaC25H31ClF3N5O2S
Molecular Weight558.07 g/mol
Exact Mass557.18
IUPAC Name2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCCCC2)nc2ccccc12.CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H24N4.C8H7ClF3NO2S/c1-21(2)16-14-10-6-7-11-15(14)19-17(20-16)18-12-13-8-4-3-5-9-13;1-13-16(14,15)7-4-5(8(10,11)12)2-3-6(7)9/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19,20);2-4,13H,1H3
InChIKeyYBGUVUQYJXBWPH-UHFFFAOYSA-N
XLogP5.95
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.07
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 142228403) is 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1nc(NCC2CCCCC2)nc2ccccc12.CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is YBGUVUQYJXBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.C8H7ClF3NO2S/c1-21(2)16-14-10-6-7-11-15(14)19-17(20-16)18-12-13-8-4-3-5-9-13;1-13-16(14,15)7-4-5(8(10,11)12)2-3-6(7)9/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19,20);2-4,13H,1H3.
What are the key properties of 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 558.07 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 142228403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).