N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide

C20H23N5O2S — CID 3233392

IUPACN-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIInChI=1S/C20H23N5O2S/c1-28(26,27)25-17-4-2-3-14(11-17)15-5-6-19-18(12-15)20(23-13-22-19)24-16-7-9-21-10-8-16/h2-6,11-13,16,21,25H,7-10H2,1H3,(H,22,23,24)
InChIKeyVGQBVTINGOHPHH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.83
Rot. Bonds5

About N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide

N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide (PubChem CID 3233392) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide
PubChem CID3233392
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIInChI=1S/C20H23N5O2S/c1-28(26,27)25-17-4-2-3-14(11-17)15-5-6-19-18(12-15)20(23-13-22-19)24-16-7-9-21-10-8-16/h2-6,11-13,16,21,25H,7-10H2,1H3,(H,22,23,24)
InChIKeyVGQBVTINGOHPHH-UHFFFAOYSA-N
XLogP2.83
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide (CID 3233392) is N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1.
What is the InChIKey of N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
The InChIKey is VGQBVTINGOHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-28(26,27)25-17-4-2-3-14(11-17)15-5-6-19-18(12-15)20(23-13-22-19)24-16-7-9-21-10-8-16/h2-6,11-13,16,21,25H,7-10H2,1H3,(H,22,23,24).
What are the key properties of N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3233392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).