3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C16H25NO3S — CID 100702810

IUPAC3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCOc1cc2c(cc1S(=O)(=O)NCCC(C)C)CCCC2
InChIInChI=1S/C16H25NO3S/c1-12(2)8-9-17-21(18,19)16-11-14-7-5-4-6-13(14)10-15(16)20-3/h10-12,17H,4-9H2,1-3H3
InChIKeyMZTAETWAAQNYPJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.90
Rot. Bonds6

About 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 100702810) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID100702810
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCOc1cc2c(cc1S(=O)(=O)NCCC(C)C)CCCC2
InChIInChI=1S/C16H25NO3S/c1-12(2)8-9-17-21(18,19)16-11-14-7-5-4-6-13(14)10-15(16)20-3/h10-12,17H,4-9H2,1-3H3
InChIKeyMZTAETWAAQNYPJ-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 43258356
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
2-methoxy-5-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 106059211
2-fluoro-4,5-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 35292091
2-methoxy-4,6-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 110759544
N-benzhydryl-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 100760048
N-[1-(3,4-dimethylphenyl)propyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 133219340
3-methoxy-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 100575412
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 100518038
N-[1-(3,4-dimethoxyphenyl)propyl]-3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 133184162
5-amino-2-methoxy-N-(5-methylhexyl)benzenesulfonamide
CID 115324528
N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119972818

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 100702810) is 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is COc1cc2c(cc1S(=O)(=O)NCCC(C)C)CCCC2.
What is the InChIKey of 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is MZTAETWAAQNYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12(2)8-9-17-21(18,19)16-11-14-7-5-4-6-13(14)10-15(16)20-3/h10-12,17H,4-9H2,1-3H3.
What are the key properties of 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 311.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-methylbutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 100702810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).