1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide

C22H21NO3S — CID 90578345

IUPAC1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCC#CCOc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO3S/c1-18-8-6-9-19(16-18)17-27(24,25)23-14-4-5-15-26-22-13-7-11-20-10-2-3-12-21(20)22/h2-3,6-13,16,23H,14-15,17H2,1H3
InChIKeyPTCSYJUJIJDQEQ-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide

1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide (PubChem CID 90578345) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
PubChem CID90578345
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCC#CCOc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO3S/c1-18-8-6-9-19(16-18)17-27(24,25)23-14-4-5-15-26-22-13-7-11-20-10-2-3-12-21(20)22/h2-3,6-13,16,23H,14-15,17H2,1H3
InChIKeyPTCSYJUJIJDQEQ-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578344
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90574709
3,5-dimethyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-1,2-oxazole-4-sulfonamide
CID 90578310
N-[4-(2-chlorophenoxy)but-2-ynyl]-1-(3-fluorophenyl)methanesulfonamide
CID 90575062
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide
CID 90576346
5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide
CID 90578313
N-[4-(2-fluorophenoxy)but-2-ynyl]-1-(4-fluorophenyl)methanesulfonamide
CID 90574710
N-(2-hydroxy-2-naphthalen-1-ylethyl)-1-(3-methylphenyl)methanesulfonamide
CID 90497359
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
N-(4-naphthalen-1-yloxybut-2-ynyl)benzamide
CID 90578060
4-naphthalen-1-yloxybut-2-yn-1-ol
CID 123667335
N-(4-quinolin-8-yloxybut-2-ynyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90579988

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide?
The IUPAC name of 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide (CID 90578345) is 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide?
The canonical SMILES for 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)NCC#CCOc2cccc3ccccc23)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide?
The InChIKey is PTCSYJUJIJDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-18-8-6-9-19(16-18)17-27(24,25)23-14-4-5-15-26-22-13-7-11-20-10-2-3-12-21(20)22/h2-3,6-13,16,23H,14-15,17H2,1H3.
What are the key properties of 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide?
1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide has a molecular weight of 379.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide is sourced from PubChem (CID 90578345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).