2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide

C33H32ClN5O8S — CID 126129898

IUPAC2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N/N=C\c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C33H32ClN5O8S/c1-22-9-15-28(18-29(22)39(42)43)48(44,45)38(30-17-26(34)12-16-31(30)46-3)20-32(40)37-35-19-24-10-13-27(14-11-24)47-21-33(41)36-23(2)25-7-5-4-6-8-25/h4-19,23H,20-21H2,1-3H3,(H,36,41)(H,37,40)/b35-19-/t23-/m1/s1
InChIKeyDAMQIFUNYAUVAP-IHIPLHRRSA-N
MW694.17 g/mol
LogP5.17
Rot. Bonds14

About 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126129898) has the molecular formula C33H32ClN5O8S and a molecular weight of 694.17 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
PubChem CID126129898
Molecular FormulaC33H32ClN5O8S
Molecular Weight694.17 g/mol
Exact Mass693.17
IUPAC Name2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N/N=C\c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C33H32ClN5O8S/c1-22-9-15-28(18-29(22)39(42)43)48(44,45)38(30-17-26(34)12-16-31(30)46-3)20-32(40)37-35-19-24-10-13-27(14-11-24)47-21-33(41)36-23(2)25-7-5-4-6-8-25/h4-19,23H,20-21H2,1-3H3,(H,36,41)(H,37,40)/b35-19-/t23-/m1/s1
InChIKeyDAMQIFUNYAUVAP-IHIPLHRRSA-N
XLogP5.17
TPSA169.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.17
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898068
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 98053707
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126276520
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 51345487
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 51345475
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 51345513
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-ethoxyphenyl)acetamide
CID 2942497
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191378
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126191320
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 51345480
N-(3-benzylsulfanylpropyl)-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43898030

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide (CID 126129898) is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide is COc1ccc(Cl)cc1N(CC(=O)N/N=C\c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is DAMQIFUNYAUVAP-IHIPLHRRSA-N. The full InChI is InChI=1S/C33H32ClN5O8S/c1-22-9-15-28(18-29(22)39(42)43)48(44,45)38(30-17-26(34)12-16-31(30)46-3)20-32(40)37-35-19-24-10-13-27(14-11-24)47-21-33(41)36-23(2)25-7-5-4-6-8-25/h4-19,23H,20-21H2,1-3H3,(H,36,41)(H,37,40)/b35-19-/t23-/m1/s1.
What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide?
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 694.17 g/mol, XLogP of 5.17, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126129898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).