N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide

C24H22N6O2S — CID 71610590

IUPACN-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C24H22N6O2S/c1-2-11-33(31,32)30-18-6-3-5-16(12-18)17-9-10-21-19(13-17)24(26-15-25-21)28-22-7-4-8-23-20(22)14-27-29-23/h3-10,12-15,30H,2,11H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyIDDULONPYZTDCI-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.07
Rot. Bonds7

About N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide

N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 71610590) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID71610590
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC NameN-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C24H22N6O2S/c1-2-11-33(31,32)30-18-6-3-5-16(12-18)17-9-10-21-19(13-17)24(26-15-25-21)28-22-7-4-8-23-20(22)14-27-29-23/h3-10,12-15,30H,2,11H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyIDDULONPYZTDCI-UHFFFAOYSA-N
XLogP5.07
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide (CID 71610590) is N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1.
What is the InChIKey of N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is IDDULONPYZTDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-2-11-33(31,32)30-18-6-3-5-16(12-18)17-9-10-21-19(13-17)24(26-15-25-21)28-22-7-4-8-23-20(22)14-27-29-23/h3-10,12-15,30H,2,11H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 458.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 71610590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).