tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate

C27H31Br2ClN4O5S — CID 118043088

IUPACtert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C(=O)OC(C)(C)C)CC3)c(Br)cc2c1=O
InChIInChI=1S/C27H31Br2ClN4O5S/c1-5-40(37,38)22-7-6-18(30)12-17(22)14-34-16-31-24-19(25(34)35)13-21(28)20(23(24)29)15-32-8-10-33(11-9-32)26(36)39-27(2,3)4/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3
InChIKeySTAHWYJLMMFUJY-UHFFFAOYSA-N
MW718.90 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 118043088) has the molecular formula C27H31Br2ClN4O5S and a molecular weight of 718.90 g/mol. Its IUPAC name is tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
PubChem CID118043088
Molecular FormulaC27H31Br2ClN4O5S
Molecular Weight718.90 g/mol
Exact Mass716.01
IUPAC Nametert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C(=O)OC(C)(C)C)CC3)c(Br)cc2c1=O
InChIInChI=1S/C27H31Br2ClN4O5S/c1-5-40(37,38)22-7-6-18(30)12-17(22)14-34-16-31-24-19(25(34)35)13-21(28)20(23(24)29)15-32-8-10-33(11-9-32)26(36)39-27(2,3)4/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3
InChIKeySTAHWYJLMMFUJY-UHFFFAOYSA-N
XLogP5.47
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122504995
tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122505168
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 147933040
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122504982
2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide
CID 118042955
7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122504859
tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134548730
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042988
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505122
tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
CID 130177515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate (CID 118043088) is tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C(=O)OC(C)(C)C)CC3)c(Br)cc2c1=O.
What is the InChIKey of tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate?
The InChIKey is STAHWYJLMMFUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Br2ClN4O5S/c1-5-40(37,38)22-7-6-18(30)12-17(22)14-34-16-31-24-19(25(34)35)13-21(28)20(23(24)29)15-32-8-10-33(11-9-32)26(36)39-27(2,3)4/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 718.90 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118043088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).