2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide

C18H21N3O5S — CID 133393300

IUPAC2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-12(2)18(22)20-14-9-7-13(8-10-14)11-19-15-5-4-6-16(27(3,25)26)17(15)21(23)24/h4-10,12,19H,11H2,1-3H3,(H,20,22)
InChIKeyWDKIXEBJKFRZTJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.20
Rot. Bonds7

About 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide

2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide (PubChem CID 133393300) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide
PubChem CID133393300
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-12(2)18(22)20-14-9-7-13(8-10-14)11-19-15-5-4-6-16(27(3,25)26)17(15)21(23)24/h4-10,12,19H,11H2,1-3H3,(H,20,22)
InChIKeyWDKIXEBJKFRZTJ-UHFFFAOYSA-N
XLogP3.20
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-[4-(methanesulfonamidomethyl)phenyl]-2-methylpropanamide
CID 51331356
N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 133393290
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
CID 133414551
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide (CID 133393300) is 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide is CC(C)C(=O)Nc1ccc(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide?
The InChIKey is WDKIXEBJKFRZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12(2)18(22)20-14-9-7-13(8-10-14)11-19-15-5-4-6-16(27(3,25)26)17(15)21(23)24/h4-10,12,19H,11H2,1-3H3,(H,20,22).
What are the key properties of 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide?
2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide has a molecular weight of 391.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide is sourced from PubChem (CID 133393300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).