N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide

C12H18FN3O4S — CID 47059534

IUPACN-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide
SMILESCCN(CCCNc1ccc(F)cc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C12H18FN3O4S/c1-3-15(21(2,19)20)8-4-7-14-11-6-5-10(13)9-12(11)16(17)18/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyWNXXKKFRAVSQAF-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.82
Rot. Bonds8

About N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide

N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide (PubChem CID 47059534) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide
PubChem CID47059534
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC NameN-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide
SMILESCCN(CCCNc1ccc(F)cc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C12H18FN3O4S/c1-3-15(21(2,19)20)8-4-7-14-11-6-5-10(13)9-12(11)16(17)18/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyWNXXKKFRAVSQAF-UHFFFAOYSA-N
XLogP1.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
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'}

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Related Compounds

N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 62477733
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
N-(4-fluoro-2-nitrophenyl)propane-1-sulfonamide
CID 60640769
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide
CID 60526996
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide (CID 47059534) is N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide is CCN(CCCNc1ccc(F)cc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide?
The InChIKey is WNXXKKFRAVSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-3-15(21(2,19)20)8-4-7-14-11-6-5-10(13)9-12(11)16(17)18/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide?
N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide is sourced from PubChem (CID 47059534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).