N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide

C16H24N4O2S — CID 75442897

IUPACN-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2nccn2C(C)C)c1
InChIInChI=1S/C16H24N4O2S/c1-12(2)20-9-8-18-16(20)11-19-13(3)14-6-5-7-15(10-14)23(21,22)17-4/h5-10,12-13,17,19H,11H2,1-4H3
InChIKeyBRUXFDQHNPWQQO-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.22
Rot. Bonds7

About N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide

N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide (PubChem CID 75442897) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide
PubChem CID75442897
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC NameN-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2nccn2C(C)C)c1
InChIInChI=1S/C16H24N4O2S/c1-12(2)20-9-8-18-16(20)11-19-13(3)14-6-5-7-15(10-14)23(21,22)17-4/h5-10,12-13,17,19H,11H2,1-4H3
InChIKeyBRUXFDQHNPWQQO-UHFFFAOYSA-N
XLogP2.22
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide (CID 75442897) is N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide is CNS(=O)(=O)c1cccc(C(C)NCc2nccn2C(C)C)c1.
What is the InChIKey of N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is BRUXFDQHNPWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-12(2)20-9-8-18-16(20)11-19-13(3)14-6-5-7-15(10-14)23(21,22)17-4/h5-10,12-13,17,19H,11H2,1-4H3.
What are the key properties of N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide?
N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 336.46 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-[(1-propan-2-ylimidazol-2-yl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 75442897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).