N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide

C29H29N7O2S — CID 22031106

IUPACN-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C29H29N7O2S/c1-39(37,38)36(20-22-6-3-2-4-7-22)26-9-5-8-25(17-26)34-12-14-35(15-13-34)29-27-16-23(24-18-32-33-19-24)10-11-28(27)30-21-31-29/h2-11,16-19,21H,12-15,20H2,1H3,(H,32,33)
InChIKeyDXJRJJZHQSULFH-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.31
Rot. Bonds7

About N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide

N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 22031106) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID22031106
Molecular FormulaC29H29N7O2S
Molecular Weight539.67 g/mol
Exact Mass539.21
IUPAC NameN-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C29H29N7O2S/c1-39(37,38)36(20-22-6-3-2-4-7-22)26-9-5-8-25(17-26)34-12-14-35(15-13-34)29-27-16-23(24-18-32-33-19-24)10-11-28(27)30-21-31-29/h2-11,16-19,21H,12-15,20H2,1H3,(H,32,33)
InChIKeyDXJRJJZHQSULFH-UHFFFAOYSA-N
XLogP4.31
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide (CID 22031106) is N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccccc1)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.
What is the InChIKey of N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is DXJRJJZHQSULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2S/c1-39(37,38)36(20-22-6-3-2-4-7-22)26-9-5-8-25(17-26)34-12-14-35(15-13-34)29-27-16-23(24-18-32-33-19-24)10-11-28(27)30-21-31-29/h2-11,16-19,21H,12-15,20H2,1H3,(H,32,33).
What are the key properties of N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide?
N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 539.67 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 22031106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).