3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide

C12H17N3O5S — CID 64642302

IUPAC3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NC(C)CS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-8(7-21(3,19)20)14-12(16)9-4-5-11(15(17)18)10(6-9)13-2/h4-6,8,13H,7H2,1-3H3,(H,14,16)
InChIKeyUNUVMSXPBYUONG-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.80
Rot. Bonds6

About 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide

3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide (PubChem CID 64642302) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide
PubChem CID64642302
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NC(C)CS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-8(7-21(3,19)20)14-12(16)9-4-5-11(15(17)18)10(6-9)13-2/h4-6,8,13H,7H2,1-3H3,(H,14,16)
InChIKeyUNUVMSXPBYUONG-UHFFFAOYSA-N
XLogP0.80
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.80
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-[4-(dimethylamino)butan-2-yl]-3-(methylamino)-4-nitrobenzamide
CID 62681770
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
CID 62680324
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104765549
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 64643080
2-(methylamino)-N-(1-methylsulfonylpropan-2-yl)pyridine-4-carboxamide
CID 64643269
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide?
The IUPAC name of 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide (CID 64642302) is 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide is CNc1cc(C(=O)NC(C)CS(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide?
The InChIKey is UNUVMSXPBYUONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8(7-21(3,19)20)14-12(16)9-4-5-11(15(17)18)10(6-9)13-2/h4-6,8,13H,7H2,1-3H3,(H,14,16).
What are the key properties of 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide?
3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide has a molecular weight of 315.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 64642302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).