N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide

C13H22N2O3S — CID 111543476

IUPACN-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide
SMILESCCC(CO)N(CCNS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H22N2O3S/c1-3-12(11-16)15(10-9-14-19(2,17)18)13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3
InChIKeyDKXHLXMBGJSMID-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.81
Rot. Bonds8

About N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide

N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide (PubChem CID 111543476) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide
PubChem CID111543476
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide
SMILESCCC(CO)N(CCNS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H22N2O3S/c1-3-12(11-16)15(10-9-14-19(2,17)18)13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3
InChIKeyDKXHLXMBGJSMID-UHFFFAOYSA-N
XLogP0.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide (CID 111543476) is N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide is CCC(CO)N(CCNS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide?
The InChIKey is DKXHLXMBGJSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-12(11-16)15(10-9-14-19(2,17)18)13-7-5-4-6-8-13/h4-8,12,14,16H,3,9-11H2,1-2H3.
What are the key properties of N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide?
N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-(1-hydroxybutan-2-yl)anilino]ethyl]methanesulfonamide is sourced from PubChem (CID 111543476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).