methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate

C21H19BrCl2N2O4S — CID 142635736

IUPACmethyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(N(CCCBr)S(=O)(=O)c2ccc(C)cc2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C21H19BrCl2N2O4S/c1-13-4-6-15(7-5-13)31(28,29)26(9-3-8-22)19-12-18(21(27)30-2)25-17-11-14(23)10-16(24)20(17)19/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyKYYGWBYUWPVPGS-UHFFFAOYSA-N
MW546.27 g/mol
LogP5.62
Rot. Bonds7

About methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate

methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate (PubChem CID 142635736) has the molecular formula C21H19BrCl2N2O4S and a molecular weight of 546.27 g/mol. Its IUPAC name is methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate
PubChem CID142635736
Molecular FormulaC21H19BrCl2N2O4S
Molecular Weight546.27 g/mol
Exact Mass543.96
IUPAC Namemethyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(N(CCCBr)S(=O)(=O)c2ccc(C)cc2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C21H19BrCl2N2O4S/c1-13-4-6-15(7-5-13)31(28,29)26(9-3-8-22)19-12-18(21(27)30-2)25-17-11-14(23)10-16(24)20(17)19/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyKYYGWBYUWPVPGS-UHFFFAOYSA-N
XLogP5.62
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 1050006
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
ethane;ethyl 4-amino-5,7-dichloroquinoline-2-carboxylate
CID 143442535
methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate
CID 160873302
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30172009
methyl 4-[(6-chloro-3-cyclopropyl-2-methylquinolin-4-yl)-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 166443192
N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 13498446
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3,5-dichlorophenyl)acetamide
CID 30170990
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222
methyl 2-chloro-5-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21372677
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589358
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate?
The IUPAC name of methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate (CID 142635736) is methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate is COC(=O)c1cc(N(CCCBr)S(=O)(=O)c2ccc(C)cc2)c2c(Cl)cc(Cl)cc2n1.
What is the InChIKey of methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate?
The InChIKey is KYYGWBYUWPVPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O4S/c1-13-4-6-15(7-5-13)31(28,29)26(9-3-8-22)19-12-18(21(27)30-2)25-17-11-14(23)10-16(24)20(17)19/h4-7,10-12H,3,8-9H2,1-2H3.
What are the key properties of methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate?
methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate has a molecular weight of 546.27 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-bromopropyl-(4-methylphenyl)sulfonylamino]-5,7-dichloroquinoline-2-carboxylate is sourced from PubChem (CID 142635736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).