3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide

C16H27NO3S — CID 65015481

IUPAC3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
SMILESCCCc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)cc1
InChIInChI=1S/C16H27NO3S/c1-5-6-13-7-9-15(10-8-13)20-11-14(16(2,3)4)12-21(17,18)19/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyAKICTOJZSSNBSP-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.97
Rot. Bonds7

About 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide

3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide (PubChem CID 65015481) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
PubChem CID65015481
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
SMILESCCCc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)cc1
InChIInChI=1S/C16H27NO3S/c1-5-6-13-7-9-15(10-8-13)20-11-14(16(2,3)4)12-21(17,18)19/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyAKICTOJZSSNBSP-UHFFFAOYSA-N
XLogP2.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
3,3-dimethyl-1-(4-propylphenoxy)butan-2-amine
CID 62548208
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene
CID 115492516
3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65012527
2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 104708677
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]butane-1-sulfonamide
CID 116793917
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015545
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
2-(4-ethylphenoxy)-1-(4-propylphenyl)ethanamine
CID 43094130
3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
CID 65015232
1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene
CID 64757902

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide?
The IUPAC name of 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide (CID 65015481) is 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide.
What is the SMILES notation for 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide?
The canonical SMILES for 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide is CCCc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide?
The InChIKey is AKICTOJZSSNBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-6-13-7-9-15(10-8-13)20-11-14(16(2,3)4)12-21(17,18)19/h7-10,14H,5-6,11-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide?
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide has a molecular weight of 313.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide is sourced from PubChem (CID 65015481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).