N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide

C31H27N3O4S — CID 43882345

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2c3ccccc3cc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-2-38-26-16-18-27(19-17-26)39(36,37)34(25-12-4-3-5-13-25)22-31(35)33-32-21-30-28-14-8-6-10-23(28)20-24-11-7-9-15-29(24)30/h3-21H,2,22H2,1H3,(H,33,35)/b32-21+
InChIKeyKDPGVSUPKXRPSN-RUMWWMSVSA-N
MW537.64 g/mol
LogP5.74
Rot. Bonds9

About N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide (PubChem CID 43882345) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
PubChem CID43882345
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2c3ccccc3cc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-2-38-26-16-18-27(19-17-26)39(36,37)34(25-12-4-3-5-13-25)22-31(35)33-32-21-30-28-14-8-6-10-23(28)20-24-11-7-9-15-29(24)30/h3-21H,2,22H2,1H3,(H,33,35)/b32-21+
InChIKeyKDPGVSUPKXRPSN-RUMWWMSVSA-N
XLogP5.74
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.74
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28589719
4-[[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3836684
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137044655
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 136624437
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 43880953
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(N-ethylsulfonyl-4-methoxyanilino)acetamide
CID 94849903
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98061924
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3108667
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107827
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 6620763
[4-[(E)-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 43882059

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide (CID 43882345) is N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2c3ccccc3cc3ccccc23)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is KDPGVSUPKXRPSN-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-2-38-26-16-18-27(19-17-26)39(36,37)34(25-12-4-3-5-13-25)22-31(35)33-32-21-30-28-14-8-6-10-23(28)20-24-11-7-9-15-29(24)30/h3-21H,2,22H2,1H3,(H,33,35)/b32-21+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 537.64 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43882345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).