6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one

C24H29BrClN5O5S — CID 122519003

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(CO)CO)CC3)c(Br)cc2c1=O
InChIInChI=1S/C24H29BrClN5O5S/c1-2-37(35,36)23-4-3-17(26)10-22(23)28-31-15-27-21-9-16(20(25)11-19(21)24(31)34)12-29-5-7-30(8-6-29)18(13-32)14-33/h3-4,9-11,15,18,28,32-33H,2,5-8,12-14H2,1H3
InChIKeyUZMFIACOZIJRQJ-UHFFFAOYSA-N
MW614.95 g/mol
LogP1.95
Rot. Bonds9

About 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one (PubChem CID 122519003) has the molecular formula C24H29BrClN5O5S and a molecular weight of 614.95 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one
PubChem CID122519003
Molecular FormulaC24H29BrClN5O5S
Molecular Weight614.95 g/mol
Exact Mass613.08
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(CO)CO)CC3)c(Br)cc2c1=O
InChIInChI=1S/C24H29BrClN5O5S/c1-2-37(35,36)23-4-3-17(26)10-22(23)28-31-15-27-21-9-16(20(25)11-19(21)24(31)34)12-29-5-7-30(8-6-29)18(13-32)14-33/h3-4,9-11,15,18,28,32-33H,2,5-8,12-14H2,1H3
InChIKeyUZMFIACOZIJRQJ-UHFFFAOYSA-N
XLogP1.95
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.95
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 122505082
6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one
CID 144834082
4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122504995
3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one
CID 122504880
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 147933040
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 160634346
tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122505168
7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one
CID 122519001
6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-methylquinazolin-4-one
CID 118043026
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one
CID 122505218
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
CID 118043088

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one (CID 122519003) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(CO)CO)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one?
The InChIKey is UZMFIACOZIJRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN5O5S/c1-2-37(35,36)23-4-3-17(26)10-22(23)28-31-15-27-21-9-16(20(25)11-19(21)24(31)34)12-29-5-7-30(8-6-29)18(13-32)14-33/h3-4,9-11,15,18,28,32-33H,2,5-8,12-14H2,1H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one has a molecular weight of 614.95 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 122519003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).