N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide

C25H20N4O3S — CID 91465606

IUPACN-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N(c3cc4ccocc-4c3)c3ccncn3)cc2)cc1
InChIInChI=1S/C25H20N4O3S/c1-18-2-8-24(9-3-18)33(30,31)28-21-4-6-22(7-5-21)29(25-10-12-26-17-27-25)23-14-19-11-13-32-16-20(19)15-23/h2-17,28H,1H3
InChIKeyCZMBIXWBIALNAT-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.75
Rot. Bonds6

About N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide

N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 91465606) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID91465606
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC NameN-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N(c3cc4ccocc-4c3)c3ccncn3)cc2)cc1
InChIInChI=1S/C25H20N4O3S/c1-18-2-8-24(9-3-18)33(30,31)28-21-4-6-22(7-5-21)29(25-10-12-26-17-27-25)23-14-19-11-13-32-16-20(19)15-23/h2-17,28H,1H3
InChIKeyCZMBIXWBIALNAT-UHFFFAOYSA-N
XLogP5.75
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 90836340
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-methyl-N-(3-pyridin-4-ylphenyl)benzenesulfonamide
CID 169371905
4-methyl-N-(4-pyridin-2-ylphenyl)benzenesulfonamide
CID 169370373
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide
CID 121074106
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
N-[4-(cyclopentylamino)phenyl]-4-methylbenzenesulfonamide
CID 70598205
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-methyl-N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzenesulfonamide
CID 4192275
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzenesulfonamide
CID 82240327
4-methyl-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide
CID 52946231

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide (CID 91465606) is N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N(c3cc4ccocc-4c3)c3ccncn3)cc2)cc1.
What is the InChIKey of N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is CZMBIXWBIALNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-18-2-8-24(9-3-18)33(30,31)28-21-4-6-22(7-5-21)29(25-10-12-26-17-27-25)23-14-19-11-13-32-16-20(19)15-23/h2-17,28H,1H3.
What are the key properties of N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide?
N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91465606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).