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

C25H23N5O2S — CID 86766656

IUPACN-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C25H23N5O2S/c1-2-13-33(31,32)30-19-6-3-5-17(14-19)18-9-10-22-20(15-18)24(11-12-26-22)28-23-7-4-8-25-21(23)16-27-29-25/h3-12,14-16,30H,2,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyWKOVQVJMFWLZTC-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.67
Rot. Bonds7

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

N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 86766656) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID86766656
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C25H23N5O2S/c1-2-13-33(31,32)30-19-6-3-5-17(14-19)18-9-10-22-20(15-18)24(11-12-26-22)28-23-7-4-8-25-21(23)16-27-29-25/h3-12,14-16,30H,2,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyWKOVQVJMFWLZTC-UHFFFAOYSA-N
XLogP5.67
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide (CID 86766656) is N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1.
What is the InChIKey of N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is WKOVQVJMFWLZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-2-13-33(31,32)30-19-6-3-5-17(14-19)18-9-10-22-20(15-18)24(11-12-26-22)28-23-7-4-8-25-21(23)16-27-29-25/h3-12,14-16,30H,2,13H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide?
N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 457.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 86766656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).