2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide

C20H25N3O5S — CID 132666057

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O5S/c1-13-6-9-17(10-7-13)15(3)21-20(24)16(4)22(29(5,27)28)19-12-18(23(25)26)11-8-14(19)2/h6-12,15-16H,1-5H3,(H,21,24)
InChIKeySQCMYQLCWQDXMB-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.24
Rot. Bonds7

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide (PubChem CID 132666057) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
PubChem CID132666057
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(C(C)NC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O5S/c1-13-6-9-17(10-7-13)15(3)21-20(24)16(4)22(29(5,27)28)19-12-18(23(25)26)11-8-14(19)2/h6-12,15-16H,1-5H3,(H,21,24)
InChIKeySQCMYQLCWQDXMB-UHFFFAOYSA-N
XLogP3.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.24
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

(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125044172
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133202466
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 92675455
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132658890
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063814
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide (CID 132666057) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide is Cc1ccc(C(C)NC(=O)C(C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide?
The InChIKey is SQCMYQLCWQDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13-6-9-17(10-7-13)15(3)21-20(24)16(4)22(29(5,27)28)19-12-18(23(25)26)11-8-14(19)2/h6-12,15-16H,1-5H3,(H,21,24).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide has a molecular weight of 419.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 132666057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).