3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

C25H21Cl2F3N4O4S — CID 43881832

IUPAC3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N\NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H21Cl2F3N4O4S/c1-15(16-5-4-8-20(12-16)31-24(36)17-6-3-7-19(26)11-17)32-33-23(35)14-34(39(2,37)38)22-13-18(25(28,29)30)9-10-21(22)27/h3-13H,14H2,1-2H3,(H,31,36)(H,33,35)/b32-15+
InChIKeyACDPQIFVPFNLOZ-VWJSQJICSA-N
MW601.43 g/mol
LogP5.57
Rot. Bonds8

About 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 43881832) has the molecular formula C25H21Cl2F3N4O4S and a molecular weight of 601.43 g/mol. Its IUPAC name is 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID43881832
Molecular FormulaC25H21Cl2F3N4O4S
Molecular Weight601.43 g/mol
Exact Mass600.06
IUPAC Name3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N\NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H21Cl2F3N4O4S/c1-15(16-5-4-8-20(12-16)31-24(36)17-6-3-7-19(26)11-17)32-33-23(35)14-34(39(2,37)38)22-13-18(25(28,29)30)9-10-21(22)27/h3-13H,14H2,1-2H3,(H,31,36)(H,33,35)/b32-15+
InChIKeyACDPQIFVPFNLOZ-VWJSQJICSA-N
XLogP5.57
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.43
LogP ≤ 55.57
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-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 4242485
N-[3-[N-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 2893050
N-(3-bromophenyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 1320398
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 43908434
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 3892532
4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
CID 99957213
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 126034637
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 43881491
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 43880820
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3,5-dimethylphenyl)acetamide
CID 22193721
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 21366977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 43881832) is 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is C/C(=N\NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is ACDPQIFVPFNLOZ-VWJSQJICSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O4S/c1-15(16-5-4-8-20(12-16)31-24(36)17-6-3-7-19(26)11-17)32-33-23(35)14-34(39(2,37)38)22-13-18(25(28,29)30)9-10-21(22)27/h3-13H,14H2,1-2H3,(H,31,36)(H,33,35)/b32-15+.
What are the key properties of 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 601.43 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(E)-N-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 43881832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).