N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide

C24H27BrClN5O4S — CID 118042933

IUPACN-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C(C)=O)C3)c(Br)cc2c1=O
InChIInChI=1S/C24H27BrClN5O4S/c1-4-36(34,35)23-6-5-17(26)10-22(23)28-31-14-27-21-9-16(20(25)11-19(21)24(31)33)12-30-8-7-18(13-30)29(3)15(2)32/h5-6,9-11,14,18,28H,4,7-8,12-13H2,1-3H3/t18-/m1/s1
InChIKeyOZAUMXMPACNFII-GOSISDBHSA-N
MW596.94 g/mol
LogP3.53
Rot. Bonds7

About N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 118042933) has the molecular formula C24H27BrClN5O4S and a molecular weight of 596.94 g/mol. Its IUPAC name is N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID118042933
Molecular FormulaC24H27BrClN5O4S
Molecular Weight596.94 g/mol
Exact Mass595.07
IUPAC NameN-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C(C)=O)C3)c(Br)cc2c1=O
InChIInChI=1S/C24H27BrClN5O4S/c1-4-36(34,35)23-6-5-17(26)10-22(23)28-31-14-27-21-9-16(20(25)11-19(21)24(31)33)12-30-8-7-18(13-30)29(3)15(2)32/h5-6,9-11,14,18,28H,4,7-8,12-13H2,1-3H3/t18-/m1/s1
InChIKeyOZAUMXMPACNFII-GOSISDBHSA-N
XLogP3.53
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (CID 118042933) is N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C(C)=O)C3)c(Br)cc2c1=O.
What is the InChIKey of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is OZAUMXMPACNFII-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27BrClN5O4S/c1-4-36(34,35)23-6-5-17(26)10-22(23)28-31-14-27-21-9-16(20(25)11-19(21)24(31)33)12-30-8-7-18(13-30)29(3)15(2)32/h5-6,9-11,14,18,28H,4,7-8,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 596.94 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 118042933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).