2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C21H25N3O5S — CID 133188208

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H25N3O5S/c1-15(17-11-10-16-6-3-4-7-18(16)12-17)22-21(25)14-23(30(2,28)29)19-8-5-9-20(13-19)24(26)27/h5,8-13,15H,3-4,6-7,14H2,1-2H3,(H,22,25)
InChIKeyAWXYSNJDPNCKMD-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.12
Rot. Bonds7

About 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 133188208) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID133188208
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H25N3O5S/c1-15(17-11-10-16-6-3-4-7-18(16)12-17)22-21(25)14-23(30(2,28)29)19-8-5-9-20(13-19)24(26)27/h5,8-13,15H,3-4,6-7,14H2,1-2H3,(H,22,25)
InChIKeyAWXYSNJDPNCKMD-UHFFFAOYSA-N
XLogP3.12
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063285
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188156
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063550
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775
4-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190928
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188770
N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126031778
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190834
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 133188679
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 133188208) is 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is CC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is AWXYSNJDPNCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15(17-11-10-16-6-3-4-7-18(16)12-17)22-21(25)14-23(30(2,28)29)19-8-5-9-20(13-19)24(26)27/h5,8-13,15H,3-4,6-7,14H2,1-2H3,(H,22,25).
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 431.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 133188208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).