N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline

C14H19N3O2S — CID 59728210

IUPACN-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H19N3O2S/c1-11(2)17(9-12-8-15-10-16-12)13-5-4-6-14(7-13)20(3,18)19/h4-8,10-11H,9H2,1-3H3,(H,15,16)
InChIKeyIKJOTFHMLKRHPF-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.23
Rot. Bonds5

About N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline

N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline (PubChem CID 59728210) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline
PubChem CID59728210
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H19N3O2S/c1-11(2)17(9-12-8-15-10-16-12)13-5-4-6-14(7-13)20(3,18)19/h4-8,10-11H,9H2,1-3H3,(H,15,16)
InChIKeyIKJOTFHMLKRHPF-UHFFFAOYSA-N
XLogP2.23
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline (CID 59728210) is N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline is CC(C)N(Cc1cnc[nH]1)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline?
The InChIKey is IKJOTFHMLKRHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11(2)17(9-12-8-15-10-16-12)13-5-4-6-14(7-13)20(3,18)19/h4-8,10-11H,9H2,1-3H3,(H,15,16).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline?
N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline has a molecular weight of 293.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-3-methylsulfonyl-N-propan-2-ylaniline is sourced from PubChem (CID 59728210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).