N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C27H29N3O6S — CID 133188704

IUPACN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H29N3O6S/c1-18-7-14-25(16-26(18)30(32)33)37(34,35)29(23-10-12-24(36-3)13-11-23)17-27(31)28-19(2)21-9-8-20-5-4-6-22(20)15-21/h7-16,19H,4-6,17H2,1-3H3,(H,28,31)
InChIKeySTEPNCQUBXUCQM-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.47
Rot. Bonds9

About N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 133188704) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID133188704
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC NameN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H29N3O6S/c1-18-7-14-25(16-26(18)30(32)33)37(34,35)29(23-10-12-24(36-3)13-11-23)17-27(31)28-19(2)21-9-8-20-5-4-6-22(20)15-21/h7-16,19H,4-6,17H2,1-3H3,(H,28,31)
InChIKeySTEPNCQUBXUCQM-UHFFFAOYSA-N
XLogP4.47
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.47
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-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 99130148
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133191999
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 133188702
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217825
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 125048873
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 125081428
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 133188756
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125078024
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 125079504

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 133188704) is N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is STEPNCQUBXUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-18-7-14-25(16-26(18)30(32)33)37(34,35)29(23-10-12-24(36-3)13-11-23)17-27(31)28-19(2)21-9-8-20-5-4-6-22(20)15-21/h7-16,19H,4-6,17H2,1-3H3,(H,28,31).
What are the key properties of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 523.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 133188704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).