N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide

C16H27FN2O3S — CID 59231544

IUPACN-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide
SMILESCOc1ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc1F
InChIInChI=1S/C16H27FN2O3S/c1-16(2,3)23(20,21)19-11-7-5-6-10-18-13-8-9-15(22-4)14(17)12-13/h8-9,12,18-19H,5-7,10-11H2,1-4H3
InChIKeyIRHFDZZHVUIPQM-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.13
Rot. Bonds9

About N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide

N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide (PubChem CID 59231544) has the molecular formula C16H27FN2O3S and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide
PubChem CID59231544
Molecular FormulaC16H27FN2O3S
Molecular Weight346.47 g/mol
Exact Mass346.17
IUPAC NameN-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide
SMILESCOc1ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc1F
InChIInChI=1S/C16H27FN2O3S/c1-16(2,3)23(20,21)19-11-7-5-6-10-18-13-8-9-15(22-4)14(17)12-13/h8-9,12,18-19H,5-7,10-11H2,1-4H3
InChIKeyIRHFDZZHVUIPQM-UHFFFAOYSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
2-methyl-N-[5-(2,4,6-trifluoroanilino)pentyl]propane-2-sulfonamide
CID 70939637
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
N-[5-(1H-indazol-5-ylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70939628
5-(tert-butylsulfonylamino)-N-[3-methoxy-4-(trifluoromethyl)phenyl]pentanamide
CID 20629897
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
N-[5-[3-(cyclopropylmethoxy)anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70939642
N-[5-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]pentyl]-2-methylpropane-2-sulfonamide
CID 89118415
2-methoxy-5-(pentylamino)benzenesulfonamide
CID 143880253
2-methyl-N-[5-(4-thiophen-2-ylanilino)pentyl]propane-2-sulfonamide
CID 59230144
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide (CID 59231544) is N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide is COc1ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc1F.
What is the InChIKey of N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide?
The InChIKey is IRHFDZZHVUIPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O3S/c1-16(2,3)23(20,21)19-11-7-5-6-10-18-13-8-9-15(22-4)14(17)12-13/h8-9,12,18-19H,5-7,10-11H2,1-4H3.
What are the key properties of N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide?
N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide has a molecular weight of 346.47 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluoro-4-methoxyanilino)pentyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 59231544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).