3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one

C31H30N4O4S — CID 42722370

IUPAC3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(C(C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C31H30N4O4S/c1-22(30-32-27-12-6-5-11-26(27)31(36)35(30)28-13-7-8-14-29(28)39-2)33-17-19-34(20-18-33)40(37,38)25-16-15-23-9-3-4-10-24(23)21-25/h3-16,21-22H,17-20H2,1-2H3
InChIKeySENMUXYGSQLKMH-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.61
Rot. Bonds6

About 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one

3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one (PubChem CID 42722370) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one
PubChem CID42722370
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Name3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(C(C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C31H30N4O4S/c1-22(30-32-27-12-6-5-11-26(27)31(36)35(30)28-13-7-8-14-29(28)39-2)33-17-19-34(20-18-33)40(37,38)25-16-15-23-9-3-4-10-24(23)21-25/h3-16,21-22H,17-20H2,1-2H3
InChIKeySENMUXYGSQLKMH-UHFFFAOYSA-N
XLogP4.61
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 42722371
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-2-sulfonamide
CID 42720888
3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]naphthalene-2-carboxamide
CID 42720907
4-methoxy-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720890
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
2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993243
4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 10196000
2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7236674
2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one (CID 42722370) is 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one is COc1ccccc1-n1c(C(C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one?
The InChIKey is SENMUXYGSQLKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-22(30-32-27-12-6-5-11-26(27)31(36)35(30)28-13-7-8-14-29(28)39-2)33-17-19-34(20-18-33)40(37,38)25-16-15-23-9-3-4-10-24(23)21-25/h3-16,21-22H,17-20H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one?
3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one has a molecular weight of 554.67 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 42722370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).