N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide

C18H21NO3S — CID 102476363

IUPACN-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide
SMILESC#CN(C(C)CCc1ccc(C)o1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-5-19(15(3)8-10-17-11-9-16(4)22-17)23(20,21)18-12-6-14(2)7-13-18/h1,6-7,9,11-13,15H,8,10H2,2-4H3
InChIKeyZRADPBVHQGALCU-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.50
Rot. Bonds6

About N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide

N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide (PubChem CID 102476363) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide
PubChem CID102476363
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide
SMILESC#CN(C(C)CCc1ccc(C)o1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-5-19(15(3)8-10-17-11-9-16(4)22-17)23(20,21)18-12-6-14(2)7-13-18/h1,6-7,9,11-13,15H,8,10H2,2-4H3
InChIKeyZRADPBVHQGALCU-UHFFFAOYSA-N
XLogP3.50
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate
CID 102332319
N,N-diethyl-4-[1-[(5-methylfuran-2-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 47009059
N-ethyl-4-fluoro-N-[4-(2-fluoro-4-methylphenyl)butan-2-yl]benzenesulfonamide
CID 142470252
2-methyl-5-(prop-2-ynylsulfonylmethyl)furan
CID 44551958
2-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]propanenitrile
CID 115130586
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 102298159
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917
sodium 5-[3-(5-methylfuran-2-yl)propyl]furan-2-sulfonate
CID 157129355

Frequently Asked Questions

What is the IUPAC name of N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide?
The IUPAC name of N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide (CID 102476363) is N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide is C#CN(C(C)CCc1ccc(C)o1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is ZRADPBVHQGALCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-19(15(3)8-10-17-11-9-16(4)22-17)23(20,21)18-12-6-14(2)7-13-18/h1,6-7,9,11-13,15H,8,10H2,2-4H3.
What are the key properties of N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide?
N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 102476363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).