2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

C30H28BrN3O4S — CID 3108706

IUPAC2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C30H28BrN3O4S/c1-22-8-17-29(23(2)18-22)34(39(36,37)28-6-4-3-5-7-28)20-30(35)33-32-19-24-11-15-27(16-12-24)38-21-25-9-13-26(31)14-10-25/h3-19H,20-21H2,1-2H3,(H,33,35)
InChIKeyNIKBMFVNCSGMHW-UHFFFAOYSA-N
MW606.54 g/mol
LogP5.99
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 3108706) has the molecular formula C30H28BrN3O4S and a molecular weight of 606.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID3108706
Molecular FormulaC30H28BrN3O4S
Molecular Weight606.54 g/mol
Exact Mass605.10
IUPAC Name2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C30H28BrN3O4S/c1-22-8-17-29(23(2)18-22)34(39(36,37)28-6-4-3-5-7-28)20-30(35)33-32-19-24-11-15-27(16-12-24)38-21-25-9-13-26(31)14-10-25/h3-19H,20-21H2,1-2H3,(H,33,35)
InChIKeyNIKBMFVNCSGMHW-UHFFFAOYSA-N
XLogP5.99
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
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

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 43876806
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 43879754
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetamide
CID 3577865
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124535404
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033864
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126190758
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 43878631
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6251943
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5028505

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 3108706) is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(N(CC(=O)NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is NIKBMFVNCSGMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4S/c1-22-8-17-29(23(2)18-22)34(39(36,37)28-6-4-3-5-7-28)20-30(35)33-32-19-24-11-15-27(16-12-24)38-21-25-9-13-26(31)14-10-25/h3-19H,20-21H2,1-2H3,(H,33,35).
What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 606.54 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3108706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).