4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide

C19H15Br2N3O6S2 — CID 166354068

IUPAC4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Br)c([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H15Br2N3O6S2/c1-12-9-17(21)18(24(25)26)11-19(12)32(29,30)23-15-3-2-4-16(10-15)31(27,28)22-14-7-5-13(20)6-8-14/h2-11,22-23H,1H3
InChIKeyFDUNBAKASOGHNO-UHFFFAOYSA-N
MW605.29 g/mol
LogP5.03
Rot. Bonds7

About 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide

4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 166354068) has the molecular formula C19H15Br2N3O6S2 and a molecular weight of 605.29 g/mol. Its IUPAC name is 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID166354068
Molecular FormulaC19H15Br2N3O6S2
Molecular Weight605.29 g/mol
Exact Mass602.88
IUPAC Name4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(Br)c([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H15Br2N3O6S2/c1-12-9-17(21)18(24(25)26)11-19(12)32(29,30)23-15-3-2-4-16(10-15)31(27,28)22-14-7-5-13(20)6-8-14/h2-11,22-23H,1H3
InChIKeyFDUNBAKASOGHNO-UHFFFAOYSA-N
XLogP5.03
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.29
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
CID 27993401
5-bromo-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 61016331
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
3-bromo-N-(3-bromo-4-methylphenyl)benzenesulfonamide
CID 3708859
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
N-(4-bromophenyl)-4-chloro-3-methylbenzenesulfonamide
CID 7718536
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide (CID 166354068) is 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1cc(Br)c([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is FDUNBAKASOGHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O6S2/c1-12-9-17(21)18(24(25)26)11-19(12)32(29,30)23-15-3-2-4-16(10-15)31(27,28)22-14-7-5-13(20)6-8-14/h2-11,22-23H,1H3.
What are the key properties of 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 605.29 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 166354068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).