2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide

C10H13N3O5S — CID 133393473

IUPAC2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
SMILESCN(CC(N)=O)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5S/c1-12(6-9(11)14)7-4-3-5-8(19(2,17)18)10(7)13(15)16/h3-5H,6H2,1-2H3,(H2,11,14)
InChIKeyVVHCRBYGAUCBSN-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.08
Rot. Bonds5

About 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide

2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide (PubChem CID 133393473) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide.

Molecular Properties

Compound Name2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
PubChem CID133393473
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
SMILESCN(CC(N)=O)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5S/c1-12(6-9(11)14)7-4-3-5-8(19(2,17)18)10(7)13(15)16/h3-5H,6H2,1-2H3,(H2,11,14)
InChIKeyVVHCRBYGAUCBSN-UHFFFAOYSA-N
XLogP-0.08
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.08
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

N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
CID 133414606
3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
CID 75506053
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide
CID 133442107
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 23302642
2-[(2-amino-2-oxoethyl)-methylamino]benzamide
CID 68633336

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide?
The IUPAC name of 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide (CID 133393473) is 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide.
What is the SMILES notation for 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide?
The canonical SMILES for 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide is CN(CC(N)=O)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide?
The InChIKey is VVHCRBYGAUCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-12(6-9(11)14)7-4-3-5-8(19(2,17)18)10(7)13(15)16/h3-5H,6H2,1-2H3,(H2,11,14).
What are the key properties of 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide?
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide has a molecular weight of 287.30 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide is sourced from PubChem (CID 133393473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).