N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

C23H22BrN3O4S — CID 167812473

IUPACN-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C23H22BrN3O4S/c1-31-22-9-8-20(32(29,30)27-19-6-4-18(24)5-7-19)13-21(22)26-23(28)16-3-2-15-10-11-25-14-17(15)12-16/h2-9,12-13,25,27H,10-11,14H2,1H3,(H,26,28)
InChIKeyWWAXJUVEOAKGMM-UHFFFAOYSA-N
MW516.42 g/mol
LogP4.16
Rot. Bonds6

About N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (PubChem CID 167812473) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
PubChem CID167812473
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC NameN-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C23H22BrN3O4S/c1-31-22-9-8-20(32(29,30)27-19-6-4-18(24)5-7-19)13-21(22)26-23(28)16-3-2-15-10-11-25-14-17(15)12-16/h2-9,12-13,25,27H,10-11,14H2,1H3,(H,26,28)
InChIKeyWWAXJUVEOAKGMM-UHFFFAOYSA-N
XLogP4.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 12606928
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606929
N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-2-oxochromene-3-carboxamide
CID 3290288
4-[(3-bromophenyl)sulfonylamino]-N-(2-methoxyphenyl)benzamide
CID 26979377
4-[(4-fluorophenyl)sulfamoyl]-N-(2-methoxy-5-methylphenyl)benzamide
CID 26709820
3-(benzenesulfonamido)-N-(4-bromophenyl)-4-methoxybenzenesulfonamide
CID 26982440
3-chloro-N-[2-methoxy-5-(phenylsulfamoyl)phenyl]benzamide
CID 4646574
N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606923
N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]naphthalene-2-carboxamide
CID 24635874
methyl 4-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26583412
N-(2,5-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 94788763
4-methoxy-3-[[4-(phenylsulfamoyl)benzoyl]amino]benzamide
CID 55963635

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The IUPAC name of N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (CID 167812473) is N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The canonical SMILES for N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The InChIKey is WWAXJUVEOAKGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-31-22-9-8-20(32(29,30)27-19-6-4-18(24)5-7-19)13-21(22)26-23(28)16-3-2-15-10-11-25-14-17(15)12-16/h2-9,12-13,25,27H,10-11,14H2,1H3,(H,26,28).
What are the key properties of N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is sourced from PubChem (CID 167812473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).