4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

C29H29BrN6O4S — CID 40736043

IUPAC4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C29H29BrN6O4S/c1-16-28(30)17(2)35(34-16)15-19-13-18(7-12-25(19)40-3)26-22(14-31)29(32)36(23-5-4-6-24(37)27(23)26)20-8-10-21(11-9-20)41(33,38)39/h7-13,26H,4-6,15,32H2,1-3H3,(H2,33,38,39)/t26-/m1/s1
InChIKeyFRWBXOXIMSILNT-AREMUKBSSA-N
MW637.56 g/mol
LogP4.27
Rot. Bonds6

About 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide (PubChem CID 40736043) has the molecular formula C29H29BrN6O4S and a molecular weight of 637.56 g/mol. Its IUPAC name is 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
PubChem CID40736043
Molecular FormulaC29H29BrN6O4S
Molecular Weight637.56 g/mol
Exact Mass636.12
IUPAC Name4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C29H29BrN6O4S/c1-16-28(30)17(2)35(34-16)15-19-13-18(7-12-25(19)40-3)26-22(14-31)29(32)36(23-5-4-6-24(37)27(23)26)20-8-10-21(11-9-20)41(33,38)39/h7-13,26H,4-6,15,32H2,1-3H3,(H2,33,38,39)/t26-/m1/s1
InChIKeyFRWBXOXIMSILNT-AREMUKBSSA-N
XLogP4.27
TPSA157.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide (CID 40736043) is 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide is COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1Cn1nc(C)c(Br)c1C.
What is the InChIKey of 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The InChIKey is FRWBXOXIMSILNT-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29BrN6O4S/c1-16-28(30)17(2)35(34-16)15-19-13-18(7-12-25(19)40-3)26-22(14-31)29(32)36(23-5-4-6-24(37)27(23)26)20-8-10-21(11-9-20)41(33,38)39/h7-13,26H,4-6,15,32H2,1-3H3,(H2,33,38,39)/t26-/m1/s1.
What are the key properties of 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide has a molecular weight of 637.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2-amino-4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide is sourced from PubChem (CID 40736043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).