1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine

C13H21NO3S — CID 114228820

IUPAC1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine
SMILESCNC(CS(=O)(=O)c1ccccc1)C(C)(C)OC
InChIInChI=1S/C13H21NO3S/c1-13(2,17-4)12(14-3)10-18(15,16)11-8-6-5-7-9-11/h5-9,12,14H,10H2,1-4H3
InChIKeyCFVCHOXKHHBPQL-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.47
Rot. Bonds6

About 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine

1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine (PubChem CID 114228820) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine
PubChem CID114228820
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine
SMILESCNC(CS(=O)(=O)c1ccccc1)C(C)(C)OC
InChIInChI=1S/C13H21NO3S/c1-13(2,17-4)12(14-3)10-18(15,16)11-8-6-5-7-9-11/h5-9,12,14H,10H2,1-4H3
InChIKeyCFVCHOXKHHBPQL-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylsulfonylethyl)-2-propanamine
CID 13655034
N-[2-(benzenesulfonyl)ethyl]propan-1-amine
CID 57300593
N-[2-(benzenesulfonyl)ethyl]-2-methylpropan-2-amine
CID 60641218
(2R)-N-[2-(benzenesulfonyl)ethyl]butan-2-amine
CID 76324872
(2S)-N-[2-(benzenesulfonyl)ethyl]butan-2-amine
CID 76332115
(2S)-1-(benzenesulfonyl)-3-methylbutan-2-amine
CID 70331575
3-[(4-Fluorophenyl)sulfonyl]-4-[(2-methoxyethyl)amino]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897865
4-(4-fluorophenyl)sulfonyl-N-methylbutan-2-amine
CID 64638235
1-(4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
CID 64639223
1-(2-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
CID 64639239
3-(2-fluorophenyl)sulfonyl-N-methylbutan-2-amine
CID 64639243
3-(4-fluorophenyl)sulfonyl-N-methylbutan-2-amine
CID 64639423

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine (CID 114228820) is 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine is CNC(CS(=O)(=O)c1ccccc1)C(C)(C)OC.
What is the InChIKey of 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine?
The InChIKey is CFVCHOXKHHBPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-13(2,17-4)12(14-3)10-18(15,16)11-8-6-5-7-9-11/h5-9,12,14H,10H2,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine?
1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine has a molecular weight of 271.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 114228820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).