N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

C26H18Cl3F6N3O6S2 — CID 138545975

About N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 138545975) has the molecular formula C26H18Cl3F6N3O6S2 and a molecular weight of 752.93 g/mol. Its IUPAC name is N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 138545975
• Molecular Formula: C26H18Cl3F6N3O6S2
• Molecular Weight: 752.93 g/mol
• Exact Mass: 750.96
• IUPAC Name: N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• SMILES: CS(=O)(=O)N(c1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)S(C)(=O)=O
• InChI: InChI=1S/C26H18Cl3F6N3O6S2/c1-45(41,42)38(46(2,43)44)22-17(31)7-8-18(21(22)32)37-23(39)13-10-12(4-5-15(13)27)36-24(40)20-19(25(20,28)29)11-3-6-16(30)14(9-11)26(33,34)35/h3-10,19-20H,1-2H3,(H,36,40)(H,37,39)/t19-,20?/m0/s1
• InChIKey: HPEIZRRDBDFREN-XJDOXCRVSA-N
• XLogP: 6.28
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 138545975) is N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is CS(=O)(=O)N(c1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)S(C)(=O)=O.

What is the InChIKey of N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The InChIKey is HPEIZRRDBDFREN-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H18Cl3F6N3O6S2/c1-45(41,42)38(46(2,43)44)22-17(31)7-8-18(21(22)32)37-23(39)13-10-12(4-5-15(13)27)36-24(40)20-19(25(20,28)29)11-3-6-16(30)14(9-11)26(33,34)35/h3-10,19-20H,1-2H3,(H,36,40)(H,37,39)/t19-,20?/m0/s1.

What are the key properties of N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 752.93 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(methylsulfonyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 138545975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).