2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C26H26ClN3O6S — CID 94863859

IUPAC2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26ClN3O6S/c1-17-10-12-20(15-23(17)30(32)33)37(34,35)29(24-14-19(27)11-13-25(24)36-2)16-26(31)28-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-15,22H,5,7,9,16H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyMCPBXGFKJAODFX-QFIPXVFZSA-N
MW544.03 g/mol
LogP4.95
Rot. Bonds8

About 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 94863859) has the molecular formula C26H26ClN3O6S and a molecular weight of 544.03 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID94863859
Molecular FormulaC26H26ClN3O6S
Molecular Weight544.03 g/mol
Exact Mass543.12
IUPAC Name2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26ClN3O6S/c1-17-10-12-20(15-23(17)30(32)33)37(34,35)29(24-14-19(27)11-13-25(24)36-2)16-26(31)28-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-15,22H,5,7,9,16H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyMCPBXGFKJAODFX-QFIPXVFZSA-N
XLogP4.95
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[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-(3-chlorophenyl)acetamide
CID 51345480
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898059
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-[(4-methylphenyl)methyl]acetamide
CID 51345504
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-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345505
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-ethoxyphenyl)acetamide
CID 2942497
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28546713
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43895927
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898068

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 94863859) is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is COc1ccc(Cl)cc1N(CC(=O)N[C@H]1CCCc2ccccc21)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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is MCPBXGFKJAODFX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClN3O6S/c1-17-10-12-20(15-23(17)30(32)33)37(34,35)29(24-14-19(27)11-13-25(24)36-2)16-26(31)28-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-15,22H,5,7,9,16H2,1-2H3,(H,28,31)/t22-/m0/s1.
What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 544.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 94863859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).