N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide

C21H17BrClN3O3S — CID 3431894

IUPACN-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide
SMILESCC(=NNS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17BrClN3O3S/c1-14(25-26-30(28,29)20-11-7-17(22)8-12-20)16-3-2-4-19(13-16)24-21(27)15-5-9-18(23)10-6-15/h2-13,26H,1H3,(H,24,27)
InChIKeyYAMIPIUSEAHADT-UHFFFAOYSA-N
MW506.81 g/mol
LogP5.06
Rot. Bonds6

About N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide

N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide (PubChem CID 3431894) has the molecular formula C21H17BrClN3O3S and a molecular weight of 506.81 g/mol. Its IUPAC name is N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide
PubChem CID3431894
Molecular FormulaC21H17BrClN3O3S
Molecular Weight506.81 g/mol
Exact Mass504.99
IUPAC NameN-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide
SMILESCC(=NNS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17BrClN3O3S/c1-14(25-26-30(28,29)20-11-7-17(22)8-12-20)16-3-2-4-19(13-16)24-21(27)15-5-9-18(23)10-6-15/h2-13,26H,1H3,(H,24,27)
InChIKeyYAMIPIUSEAHADT-UHFFFAOYSA-N
XLogP5.06
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3-bromophenyl)ethylideneamino]-4-chlorobenzenesulfonamide
CID 6153990
N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6264160
4-chloro-N-[4-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
CID 6287230
3,4-dimethoxy-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
CID 6016904
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
N-[3-[N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide
CID 1009138
N'-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]oxamide
CID 4185581
3,4-dichloro-N-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 3531180
5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 29055823
4-[(4-bromophenyl)sulfonylamino]-N-(4-chlorophenyl)benzamide
CID 3868276
N-(3-bromophenyl)-4-(methylsulfamoyl)benzamide
CID 17459459
N-[4-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 3410410

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide (CID 3431894) is N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide is CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide?
The InChIKey is YAMIPIUSEAHADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3O3S/c1-14(25-26-30(28,29)20-11-7-17(22)8-12-20)16-3-2-4-19(13-16)24-21(27)15-5-9-18(23)10-6-15/h2-13,26H,1H3,(H,24,27).
What are the key properties of N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide?
N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide has a molecular weight of 506.81 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 3431894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).