N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide

C13H19N3O5S — CID 133388157

IUPACN,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
SMILESCNC(=O)C(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H19N3O5S/c1-8(2)12(13(17)14-3)15-10-6-5-9(22(4,20)21)7-11(10)16(18)19/h5-8,12,15H,1-4H3,(H,14,17)
InChIKeyZJQIAVMBSQYZDZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.18
Rot. Bonds6

About N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide

N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide (PubChem CID 133388157) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide.

Molecular Properties

Compound NameN,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
PubChem CID133388157
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC NameN,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
SMILESCNC(=O)C(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H19N3O5S/c1-8(2)12(13(17)14-3)15-10-6-5-9(22(4,20)21)7-11(10)16(18)19/h5-8,12,15H,1-4H3,(H,14,17)
InChIKeyZJQIAVMBSQYZDZ-UHFFFAOYSA-N
XLogP1.18
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.18
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

(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
CID 122050702

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide?
The IUPAC name of N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide (CID 133388157) is N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide.
What is the SMILES notation for N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide?
The canonical SMILES for N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide is CNC(=O)C(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide?
The InChIKey is ZJQIAVMBSQYZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-8(2)12(13(17)14-3)15-10-6-5-9(22(4,20)21)7-11(10)16(18)19/h5-8,12,15H,1-4H3,(H,14,17).
What are the key properties of N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide?
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide has a molecular weight of 329.38 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide is sourced from PubChem (CID 133388157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).