2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one

C31H36N4O4S — CID 42722371

IUPAC2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(C(C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C31H36N4O4S/c1-22(33-18-20-34(21-19-33)40(37,38)24-16-14-23(15-17-24)31(2,3)4)29-32-26-11-7-6-10-25(26)30(36)35(29)27-12-8-9-13-28(27)39-5/h6-17,22H,18-21H2,1-5H3
InChIKeyWHBWLKIOUHFNID-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.76
Rot. Bonds6

About 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one

2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 42722371) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID42722371
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC Name2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(C(C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C31H36N4O4S/c1-22(33-18-20-34(21-19-33)40(37,38)24-16-14-23(15-17-24)31(2,3)4)29-32-26-11-7-6-10-25(26)30(36)35(29)27-12-8-9-13-28(27)39-5/h6-17,22H,18-21H2,1-5H3
InChIKeyWHBWLKIOUHFNID-UHFFFAOYSA-N
XLogP4.76
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722370
4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 10196000
3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993243
2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634556
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 769883
2-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634948
4-methoxy-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720890
2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993367
N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046744
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 92753658
2-[(1R)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 92753657

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one (CID 42722371) is 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(C(C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is WHBWLKIOUHFNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-22(33-18-20-34(21-19-33)40(37,38)24-16-14-23(15-17-24)31(2,3)4)29-32-26-11-7-6-10-25(26)30(36)35(29)27-12-8-9-13-28(27)39-5/h6-17,22H,18-21H2,1-5H3.
What are the key properties of 2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one?
2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 560.72 g/mol, XLogP of 4.76, 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-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 42722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).