4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide

C15H16FN3O5S — CID 47520078

IUPAC4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
SMILESCC(COc1ccc(F)cc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16FN3O5S/c1-10(9-24-12-4-2-11(16)3-5-12)18-14-7-6-13(25(17,22)23)8-15(14)19(20)21/h2-8,10,18H,9H2,1H3,(H2,17,22,23)
InChIKeyPOKPVWWCPUTOGG-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.26
Rot. Bonds7

About 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide

4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide (PubChem CID 47520078) has the molecular formula C15H16FN3O5S and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
PubChem CID47520078
Molecular FormulaC15H16FN3O5S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
SMILESCC(COc1ccc(F)cc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16FN3O5S/c1-10(9-24-12-4-2-11(16)3-5-12)18-14-7-6-13(25(17,22)23)8-15(14)19(20)21/h2-8,10,18H,9H2,1H3,(H2,17,22,23)
InChIKeyPOKPVWWCPUTOGG-UHFFFAOYSA-N
XLogP2.26
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273717
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
CID 133386764
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide (CID 47520078) is 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide is CC(COc1ccc(F)cc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide?
The InChIKey is POKPVWWCPUTOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O5S/c1-10(9-24-12-4-2-11(16)3-5-12)18-14-7-6-13(25(17,22)23)8-15(14)19(20)21/h2-8,10,18H,9H2,1H3,(H2,17,22,23).
What are the key properties of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide?
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide has a molecular weight of 369.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 47520078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).