[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol

C27H35N5O4S — CID 59993435

IUPAC[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(N4CCC(CO)CC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H35N5O4S/c1-20(30-15-17-32(18-16-30)37(34,35)23-9-7-22(36-2)8-10-23)26-28-25-6-4-3-5-24(25)27(29-26)31-13-11-21(19-33)12-14-31/h3-10,20-21,33H,11-19H2,1-2H3
InChIKeyYLPYTTMCOFYRGH-UHFFFAOYSA-N
MW525.68 g/mol
LogP2.91
Rot. Bonds7

About [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol

[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol (PubChem CID 59993435) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol
PubChem CID59993435
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Name[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(N4CCC(CO)CC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H35N5O4S/c1-20(30-15-17-32(18-16-30)37(34,35)23-9-7-22(36-2)8-10-23)26-28-25-6-4-3-5-24(25)27(29-26)31-13-11-21(19-33)12-14-31/h3-10,20-21,33H,11-19H2,1-2H3
InChIKeyYLPYTTMCOFYRGH-UHFFFAOYSA-N
XLogP2.91
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline
CID 59993146
[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-2-yl]methanol
CID 91335628
2-[(1R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 59993462
2-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 92753675
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 98046943
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
4-[2-[(1S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]morpholine
CID 92753690
4-[2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]morpholine
CID 23632318
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551
[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylpyrimidin-5-yl]methanol
CID 59993249
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 92753658

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol (CID 59993435) is [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol is COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(N4CCC(CO)CC4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol?
The InChIKey is YLPYTTMCOFYRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-20(30-15-17-32(18-16-30)37(34,35)23-9-7-22(36-2)8-10-23)26-28-25-6-4-3-5-24(25)27(29-26)31-13-11-21(19-33)12-14-31/h3-10,20-21,33H,11-19H2,1-2H3.
What are the key properties of [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol?
[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol has a molecular weight of 525.68 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 59993435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).