N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide

C24H22BrClN4O4S — CID 2893050

IUPACN-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
SMILESCC(=NNC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H22BrClN4O4S/c1-16(17-7-6-10-20(14-17)27-24(32)18-8-5-9-19(26)13-18)28-29-23(31)15-30(35(2,33)34)22-12-4-3-11-21(22)25/h3-14H,15H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyDBPOKWUYWXIWHD-UHFFFAOYSA-N
MW577.89 g/mol
LogP4.66
Rot. Bonds8

About N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide

N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide (PubChem CID 2893050) has the molecular formula C24H22BrClN4O4S and a molecular weight of 577.89 g/mol. Its IUPAC name is N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
PubChem CID2893050
Molecular FormulaC24H22BrClN4O4S
Molecular Weight577.89 g/mol
Exact Mass576.02
IUPAC NameN-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
SMILESCC(=NNC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H22BrClN4O4S/c1-16(17-7-6-10-20(14-17)27-24(32)18-8-5-9-19(26)13-18)28-29-23(31)15-30(35(2,33)34)22-12-4-3-11-21(22)25/h3-14H,15H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyDBPOKWUYWXIWHD-UHFFFAOYSA-N
XLogP4.66
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.89
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide
CID 2275284
3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 43881832
N-(3-acetylphenyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 1314993
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 126034637
3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide
CID 126147743
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126133464
N-[3-[(Z)-N-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126121374
N-[(Z)-1-(3-benzamidophenyl)ethylideneamino]-2-[benzyl(methylsulfonyl)amino]benzamide
CID 98123917
2-(2-bromo-N-methylsulfonylanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 2893886
N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 4242485
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126191451

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide (CID 2893050) is N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide is CC(=NNC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The InChIKey is DBPOKWUYWXIWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O4S/c1-16(17-7-6-10-20(14-17)27-24(32)18-8-5-9-19(26)13-18)28-29-23(31)15-30(35(2,33)34)22-12-4-3-11-21(22)25/h3-14H,15H2,1-2H3,(H,27,32)(H,29,31).
What are the key properties of N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide has a molecular weight of 577.89 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide is sourced from PubChem (CID 2893050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).