2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one

C22H25ClN4O3S — CID 59993367

IUPAC2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)n1C)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O3S/c1-16(21-24-20-7-4-3-6-19(20)22(28)25(21)2)26-12-5-13-27(15-14-26)31(29,30)18-10-8-17(23)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyBUNNJRXIVJCYCA-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.04
Rot. Bonds4

About 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one

2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one (PubChem CID 59993367) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
PubChem CID59993367
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)n1C)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O3S/c1-16(21-24-20-7-4-3-6-19(20)22(28)25(21)2)26-12-5-13-27(15-14-26)31(29,30)18-10-8-17(23)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyBUNNJRXIVJCYCA-UHFFFAOYSA-N
XLogP3.04
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993243
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one
CID 59993412
5-chloro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993378
2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993443
2-[(1R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 59993462
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152
2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
CID 59993147
2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
CID 135968881
N-(2,4-dichlorophenyl)-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714391
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-cyclohexylquinazolin-4-amine
CID 23632158
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylquinazolin-4-amine
CID 91966139
2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 42722371

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one (CID 59993367) is 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one is CC(c1nc2ccccc2c(=O)n1C)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one?
The InChIKey is BUNNJRXIVJCYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-16(21-24-20-7-4-3-6-19(20)22(28)25(21)2)26-12-5-13-27(15-14-26)31(29,30)18-10-8-17(23)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3.
What are the key properties of 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one?
2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one has a molecular weight of 460.99 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 59993367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).