N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

C14H23FN2O3S — CID 106071794

IUPACN-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCOc1ccc(F)c(NS(=O)(=O)CCCCNC(C)C)c1
InChIInChI=1S/C14H23FN2O3S/c1-11(2)16-8-4-5-9-21(18,19)17-14-10-12(20-3)6-7-13(14)15/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3
InChIKeyXGEGOAYEQMVKHF-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.35
Rot. Bonds9

About N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106071794) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106071794
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC NameN-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCOc1ccc(F)c(NS(=O)(=O)CCCCNC(C)C)c1
InChIInChI=1S/C14H23FN2O3S/c1-11(2)16-8-4-5-9-21(18,19)17-14-10-12(20-3)6-7-13(14)15/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3
InChIKeyXGEGOAYEQMVKHF-UHFFFAOYSA-N
XLogP2.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106071793
N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106037094
2-(cyclopropylamino)-N-(2-fluoro-5-methoxyphenyl)ethanesulfonamide
CID 106071796
2-fluoro-5-methoxy-N-(methylsulfonimidoyl)aniline
CID 164657275
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
N-(2,5-difluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 114141081
N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106055191
N-(2,5-dimethoxyphenyl)propane-1-sulfonamide
CID 60640726
N-(2-methyl-3-pyridinyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106070211
N-(4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973645
4-methoxy-2-(pentylsulfonylamino)benzenesulfonamide
CID 119051423
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106071794) is N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is COc1ccc(F)c(NS(=O)(=O)CCCCNC(C)C)c1.
What is the InChIKey of N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is XGEGOAYEQMVKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-11(2)16-8-4-5-9-21(18,19)17-14-10-12(20-3)6-7-13(14)15/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3.
What are the key properties of N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 318.41 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106071794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).