4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide

C18H23NO6S — CID 87183765

IUPAC4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide
SMILESCOCCOCCOc1cc(C(=O)N=S(=O)=O)ccc1C#CC(C)(C)C
InChIInChI=1S/C18H23NO6S/c1-18(2,3)8-7-14-5-6-15(17(20)19-26(21)22)13-16(14)25-12-11-24-10-9-23-4/h5-6,13H,9-12H2,1-4H3
InChIKeyHQNFYRGXVFCZMC-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.33
Rot. Bonds8

About 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide

4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide (PubChem CID 87183765) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide
PubChem CID87183765
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide
SMILESCOCCOCCOc1cc(C(=O)N=S(=O)=O)ccc1C#CC(C)(C)C
InChIInChI=1S/C18H23NO6S/c1-18(2,3)8-7-14-5-6-15(17(20)19-26(21)22)13-16(14)25-12-11-24-10-9-23-4/h5-6,13H,9-12H2,1-4H3
InChIKeyHQNFYRGXVFCZMC-UHFFFAOYSA-N
XLogP2.33
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2-[4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119548
methyl 4-(3-hydroxyprop-1-ynyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 174206890
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylphenyl]prop-2-yn-1-ol
CID 170966287
tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate
CID 11768457
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate
CID 171577743
ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 170966379

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide?
The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide (CID 87183765) is 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide.
What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide?
The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide is COCCOCCOc1cc(C(=O)N=S(=O)=O)ccc1C#CC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide?
The InChIKey is HQNFYRGXVFCZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-18(2,3)8-7-14-5-6-15(17(20)19-26(21)22)13-16(14)25-12-11-24-10-9-23-4/h5-6,13H,9-12H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide?
4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide has a molecular weight of 381.45 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-ynyl)-3-[2-(2-methoxyethoxy)ethoxy]-N-sulfonylbenzamide is sourced from PubChem (CID 87183765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).