2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide

C26H29N5O6S — CID 46501180

IUPAC2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H29N5O6S/c1-4-29(5-2)22-16-15-20(17-24(22)31(33)34)18-27-28-26(32)19-30(23-13-9-10-14-25(23)37-3)38(35,36)21-11-7-6-8-12-21/h6-18H,4-5,19H2,1-3H3,(H,28,32)/b27-18+
InChIKeyFHIUFJRABYNFOF-OVVQPSECSA-N
MW539.61 g/mol
LogP3.80
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide (PubChem CID 46501180) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide
PubChem CID46501180
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H29N5O6S/c1-4-29(5-2)22-16-15-20(17-24(22)31(33)34)18-27-28-26(32)19-30(23-13-9-10-14-25(23)37-3)38(35,36)21-11-7-6-8-12-21/h6-18H,4-5,19H2,1-3H3,(H,28,32)/b27-18+
InChIKeyFHIUFJRABYNFOF-OVVQPSECSA-N
XLogP3.80
TPSA134.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-(N-methylanilino)phenyl]methylideneamino]acetamide
CID 4663625
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
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 94838348
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033443
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 92511756
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126136226
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126191320
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 126142995

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide (CID 46501180) is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide?
The InChIKey is FHIUFJRABYNFOF-OVVQPSECSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-4-29(5-2)22-16-15-20(17-24(22)31(33)34)18-27-28-26(32)19-30(23-13-9-10-14-25(23)37-3)38(35,36)21-11-7-6-8-12-21/h6-18H,4-5,19H2,1-3H3,(H,28,32)/b27-18+.
What are the key properties of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide has a molecular weight of 539.61 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide is sourced from PubChem (CID 46501180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).