N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide

C10H14FN3O4S — CID 112646667

IUPACN-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14FN3O4S/c1-19(17,18)13-3-2-12-7-8-4-9(11)6-10(5-8)14(15)16/h4-6,12-13H,2-3,7H2,1H3
InChIKeyDQIBLEAFRVXGPZ-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.37
Rot. Bonds7

About N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 112646667) has the molecular formula C10H14FN3O4S and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
PubChem CID112646667
Molecular FormulaC10H14FN3O4S
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14FN3O4S/c1-19(17,18)13-3-2-12-7-8-4-9(11)6-10(5-8)14(15)16/h4-6,12-13H,2-3,7H2,1H3
InChIKeyDQIBLEAFRVXGPZ-UHFFFAOYSA-N
XLogP0.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106416358
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
CID 79831323
N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427380

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide (CID 112646667) is N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is DQIBLEAFRVXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O4S/c1-19(17,18)13-3-2-12-7-8-4-9(11)6-10(5-8)14(15)16/h4-6,12-13H,2-3,7H2,1H3.
What are the key properties of N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide has a molecular weight of 291.30 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 112646667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).