N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide

C30H21ClF3N3O3S — CID 3829929

IUPACN-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H21ClF3N3O3S/c31-28-15-14-22(17-27(28)30(32,33)34)37(41(39,40)23-10-2-1-3-11-23)19-29(38)36-35-18-26-24-12-6-4-8-20(24)16-21-9-5-7-13-25(21)26/h1-18H,19H2,(H,36,38)
InChIKeyOMEWHQJZBNRZIO-UHFFFAOYSA-N
MW596.03 g/mol
LogP7.01
Rot. Bonds7

About N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide

N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide (PubChem CID 3829929) has the molecular formula C30H21ClF3N3O3S and a molecular weight of 596.03 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
PubChem CID3829929
Molecular FormulaC30H21ClF3N3O3S
Molecular Weight596.03 g/mol
Exact Mass595.09
IUPAC NameN-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H21ClF3N3O3S/c31-28-15-14-22(17-27(28)30(32,33)34)37(41(39,40)23-10-2-1-3-11-23)19-29(38)36-35-18-26-24-12-6-4-8-20(24)16-21-9-5-7-13-25(21)26/h1-18H,19H2,(H,36,38)
InChIKeyOMEWHQJZBNRZIO-UHFFFAOYSA-N
XLogP7.01
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.03
LogP ≤ 57.01
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 6078694
[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 98107956
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091439
tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4198763
N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3610498
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 126131340
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98061924
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-phenylphenyl)acetamide
CID 126134173
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(2S)-pentan-2-yl]acetamide
CID 2206325
N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 43882345
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 5211353

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide (CID 3829929) is N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide is O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NN=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is OMEWHQJZBNRZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N3O3S/c31-28-15-14-22(17-27(28)30(32,33)34)37(41(39,40)23-10-2-1-3-11-23)19-29(38)36-35-18-26-24-12-6-4-8-20(24)16-21-9-5-7-13-25(21)26/h1-18H,19H2,(H,36,38).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide?
N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 596.03 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 3829929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).