2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide

C13H16F2N2O3S — CID 60844450

IUPAC2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C13H16F2N2O3S/c1-9(8-20-2)17-21(18,19)13-10(4-3-5-16)6-11(14)7-12(13)15/h6-7,9,17H,5,8,16H2,1-2H3
InChIKeyKXWPXPCPILKDQX-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.59
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide (PubChem CID 60844450) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
PubChem CID60844450
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C13H16F2N2O3S/c1-9(8-20-2)17-21(18,19)13-10(4-3-5-16)6-11(14)7-12(13)15/h6-7,9,17H,5,8,16H2,1-2H3
InChIKeyKXWPXPCPILKDQX-UHFFFAOYSA-N
XLogP0.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide with MolForge

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Related Compounds

methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate
CID 60843938
2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83023748
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844281
2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 60824878
2,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 3854345
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide
CID 60845017
2-(aminomethyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114141046
2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64605123
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83022545
2-amino-5-bromo-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106491310
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide (CID 60844450) is 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide is COCC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The InChIKey is KXWPXPCPILKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-9(8-20-2)17-21(18,19)13-10(4-3-5-16)6-11(14)7-12(13)15/h6-7,9,17H,5,8,16H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60844450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).