2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C10H12F3N3O4S — CID 63227659

IUPAC2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C10H12F3N3O4S/c1-14-8-3-2-7(16(17)18)6-9(8)21(19,20)15-5-4-10(11,12)13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyPXVLMNMNIRYQDN-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.87
Rot. Bonds6

About 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide

2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 63227659) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID63227659
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC Name2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C10H12F3N3O4S/c1-14-8-3-2-7(16(17)18)6-9(8)21(19,20)15-5-4-10(11,12)13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyPXVLMNMNIRYQDN-UHFFFAOYSA-N
XLogP1.87
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
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-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80584147
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62153273
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-hydrazinyl-5-nitro-N-(2-sulfamoylethyl)benzenesulfonamide
CID 43552599
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 63227659) is 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC(F)(F)F.
What is the InChIKey of 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is PXVLMNMNIRYQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c1-14-8-3-2-7(16(17)18)6-9(8)21(19,20)15-5-4-10(11,12)13/h2-3,6,14-15H,4-5H2,1H3.
What are the key properties of 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 327.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 63227659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).