N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

C24H18BrCl4N3O2 — CID 122618458

IUPACN-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
SMILESCc1cc(N)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(Br)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C24H18BrCl4N3O2/c1-11-8-13(30)3-7-19(11)32-22(33)15-10-14(4-6-17(15)26)31-23(34)21-20(24(21,28)29)12-2-5-16(25)18(27)9-12/h2-10,20-21H,30H2,1H3,(H,31,34)(H,32,33)/t20-,21+/m1/s1
InChIKeyRDHOCYFACLPQSO-RTWAWAEBSA-N
MW602.14 g/mol
LogP7.42
Rot. Bonds5

About N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (PubChem CID 122618458) has the molecular formula C24H18BrCl4N3O2 and a molecular weight of 602.14 g/mol. Its IUPAC name is N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
PubChem CID122618458
Molecular FormulaC24H18BrCl4N3O2
Molecular Weight602.14 g/mol
Exact Mass598.93
IUPAC NameN-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
SMILESCc1cc(N)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(Br)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C24H18BrCl4N3O2/c1-11-8-13(30)3-7-19(11)32-22(33)15-10-14(4-6-17(15)26)31-23(34)21-20(24(21,28)29)12-2-5-16(25)18(27)9-12/h2-10,20-21H,30H2,1H3,(H,31,34)(H,32,33)/t20-,21+/m1/s1
InChIKeyRDHOCYFACLPQSO-RTWAWAEBSA-N
XLogP7.42
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.14
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617892
N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618024
2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617857
N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
CID 138652761
5-[[(1R,3R)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide
CID 122617950
N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 140859901
N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 139571364
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylphenyl)benzamide
CID 175133019
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138652504
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618900
N-(4-amino-2-methylphenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
CID 138652651
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134418271

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
The IUPAC name of N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (CID 122618458) is N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.
What is the SMILES notation for N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
The canonical SMILES for N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is Cc1cc(N)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(Br)c(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
The InChIKey is RDHOCYFACLPQSO-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H18BrCl4N3O2/c1-11-8-13(30)3-7-19(11)32-22(33)15-10-14(4-6-17(15)26)31-23(34)21-20(24(21,28)29)12-2-5-16(25)18(27)9-12/h2-10,20-21H,30H2,1H3,(H,31,34)(H,32,33)/t20-,21+/m1/s1.
What are the key properties of N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide has a molecular weight of 602.14 g/mol, XLogP of 7.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is sourced from PubChem (CID 122618458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).