N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide

C18H19NO3S — CID 101430964

IUPACN-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(C#CCCNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19NO3S/c1-15-9-11-18(12-10-15)23(20,21)19-13-4-3-6-16-7-5-8-17(14-16)22-2/h5,7-12,14,19H,4,13H2,1-2H3
InChIKeyHKBDGCVIGXAEIW-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.72
Rot. Bonds5

About N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide

N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide (PubChem CID 101430964) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
PubChem CID101430964
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(C#CCCNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19NO3S/c1-15-9-11-18(12-10-15)23(20,21)19-13-4-3-6-16-7-5-8-17(14-16)22-2/h5,7-12,14,19H,4,13H2,1-2H3
InChIKeyHKBDGCVIGXAEIW-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N-but-3-ynyl-3-methoxybenzenesulfonamide
CID 90537996
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111249416
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81258228
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
N-[2-(3-ethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113100033
[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate
CID 21252976

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide (CID 101430964) is N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide is COc1cccc(C#CCCNS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is HKBDGCVIGXAEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-15-9-11-18(12-10-15)23(20,21)19-13-4-3-6-16-7-5-8-17(14-16)22-2/h5,7-12,14,19H,4,13H2,1-2H3.
What are the key properties of N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101430964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).