2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide

C28H26Cl2N4O2S — CID 68943518

IUPAC2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide
SMILESCc1nc(NC2CC2)c2cc(-c3cccc(CN(C4CC4)S(=O)(=O)c4ccc(Cl)cc4Cl)c3)ccc2n1
InChIInChI=1S/C28H26Cl2N4O2S/c1-17-31-26-11-5-20(14-24(26)28(32-17)33-22-7-8-22)19-4-2-3-18(13-19)16-34(23-9-10-23)37(35,36)27-12-6-21(29)15-25(27)30/h2-6,11-15,22-23H,7-10,16H2,1H3,(H,31,32,33)
InChIKeyLSFKVGNRNPEFIS-UHFFFAOYSA-N
MW553.52 g/mol
LogP6.84
Rot. Bonds8

About 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide

2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 68943518) has the molecular formula C28H26Cl2N4O2S and a molecular weight of 553.52 g/mol. Its IUPAC name is 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide
PubChem CID68943518
Molecular FormulaC28H26Cl2N4O2S
Molecular Weight553.52 g/mol
Exact Mass552.12
IUPAC Name2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide
SMILESCc1nc(NC2CC2)c2cc(-c3cccc(CN(C4CC4)S(=O)(=O)c4ccc(Cl)cc4Cl)c3)ccc2n1
InChIInChI=1S/C28H26Cl2N4O2S/c1-17-31-26-11-5-20(14-24(26)28(32-17)33-22-7-8-22)19-4-2-3-18(13-19)16-34(23-9-10-23)37(35,36)27-12-6-21(29)15-25(27)30/h2-6,11-15,22-23H,7-10,16H2,1H3,(H,31,32,33)
InChIKeyLSFKVGNRNPEFIS-UHFFFAOYSA-N
XLogP6.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide (CID 68943518) is 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide is Cc1nc(NC2CC2)c2cc(-c3cccc(CN(C4CC4)S(=O)(=O)c4ccc(Cl)cc4Cl)c3)ccc2n1.
What is the InChIKey of 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide?
The InChIKey is LSFKVGNRNPEFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2S/c1-17-31-26-11-5-20(14-24(26)28(32-17)33-22-7-8-22)19-4-2-3-18(13-19)16-34(23-9-10-23)37(35,36)27-12-6-21(29)15-25(27)30/h2-6,11-15,22-23H,7-10,16H2,1H3,(H,31,32,33).
What are the key properties of 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide?
2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 553.52 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 68943518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).