4-(3-methylsulfonylpropylamino)-3-nitrobenzamide

C11H15N3O5S — CID 61036619

IUPAC4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
SMILESCS(=O)(=O)CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c1-20(18,19)6-2-5-13-9-4-3-8(11(12)15)7-10(9)14(16)17/h3-4,7,13H,2,5-6H2,1H3,(H2,12,15)
InChIKeyOLBVTJWELBRAIJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.54
Rot. Bonds7

About 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide

4-(3-methylsulfonylpropylamino)-3-nitrobenzamide (PubChem CID 61036619) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
PubChem CID61036619
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
SMILESCS(=O)(=O)CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c1-20(18,19)6-2-5-13-9-4-3-8(11(12)15)7-10(9)14(16)17/h3-4,7,13H,2,5-6H2,1H3,(H2,12,15)
InChIKeyOLBVTJWELBRAIJ-UHFFFAOYSA-N
XLogP0.54
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide?
The IUPAC name of 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide (CID 61036619) is 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide?
The canonical SMILES for 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide is CS(=O)(=O)CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide?
The InChIKey is OLBVTJWELBRAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-20(18,19)6-2-5-13-9-4-3-8(11(12)15)7-10(9)14(16)17/h3-4,7,13H,2,5-6H2,1H3,(H2,12,15).
What are the key properties of 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide?
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide has a molecular weight of 301.32 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropylamino)-3-nitrobenzamide is sourced from PubChem (CID 61036619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).