N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide

C12H17N3O5S — CID 65373486

IUPACN-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCCCCN(C)C(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17N3O5S/c1-3-4-5-14(2)12(16)9-6-10(15(17)18)8-11(7-9)21(13,19)20/h6-8H,3-5H2,1-2H3,(H2,13,19,20)
InChIKeyZNIPULNESOLCLV-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.11
Rot. Bonds6

About N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide

N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide (PubChem CID 65373486) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
PubChem CID65373486
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCCCCN(C)C(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17N3O5S/c1-3-4-5-14(2)12(16)9-6-10(15(17)18)8-11(7-9)21(13,19)20/h6-8H,3-5H2,1-2H3,(H2,13,19,20)
InChIKeyZNIPULNESOLCLV-UHFFFAOYSA-N
XLogP1.11
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
CID 107206206
3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
CID 55009678
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
N-butan-2-yl-3-nitro-5-sulfamoylbenzamide
CID 65373821
3-(methoxymethyl)-N-methyl-N-propyl-5-sulfamoylbenzamide
CID 65387565
N-butyl-N-methyl-5-sulfamoylthiophene-3-carboxamide
CID 62223262
3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374277
2-chloro-N-methyl-5-nitro-N-propyl-3-sulfamoylbenzamide
CID 65386412
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
N-methyl-5-nitro-N-propylpyridine-3-carboxamide
CID 21405431
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide?
The IUPAC name of N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide (CID 65373486) is N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide.
What is the SMILES notation for N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide?
The canonical SMILES for N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide is CCCCN(C)C(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1.
What is the InChIKey of N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide?
The InChIKey is ZNIPULNESOLCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-3-4-5-14(2)12(16)9-6-10(15(17)18)8-11(7-9)21(13,19)20/h6-8H,3-5H2,1-2H3,(H2,13,19,20).
What are the key properties of N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide?
N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide has a molecular weight of 315.35 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide is sourced from PubChem (CID 65373486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).