2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline

C25H31N5O3S — CID 59993146

IUPAC2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(N4CCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-19(24-26-23-8-4-3-7-22(23)25(27-24)29-13-5-6-14-29)28-15-17-30(18-16-28)34(31,32)21-11-9-20(33-2)10-12-21/h3-4,7-12,19H,5-6,13-18H2,1-2H3
InChIKeyLJAFSPBKJXCWDC-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.31
Rot. Bonds6

About 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline

2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline (PubChem CID 59993146) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline.

Molecular Properties

Compound Name2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline
PubChem CID59993146
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(N4CCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-19(24-26-23-8-4-3-7-22(23)25(27-24)29-13-5-6-14-29)28-15-17-30(18-16-28)34(31,32)21-11-9-20(33-2)10-12-21/h3-4,7-12,19H,5-6,13-18H2,1-2H3
InChIKeyLJAFSPBKJXCWDC-UHFFFAOYSA-N
XLogP3.31
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol
CID 59993435
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
[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-2-yl]methanol
CID 91335628
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
4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline
CID 142977169
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline?
The IUPAC name of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline (CID 59993146) is 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline.
What is the SMILES notation for 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline?
The canonical SMILES for 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline is COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(N4CCCC4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline?
The InChIKey is LJAFSPBKJXCWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-19(24-26-23-8-4-3-7-22(23)25(27-24)29-13-5-6-14-29)28-15-17-30(18-16-28)34(31,32)21-11-9-20(33-2)10-12-21/h3-4,7-12,19H,5-6,13-18H2,1-2H3.
What are the key properties of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline?
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline has a molecular weight of 481.62 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline is sourced from PubChem (CID 59993146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).