2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide

C20H24N4O2S — CID 175707104

IUPAC2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide
SMILESCC[C@H](Nc1ccc(S(N)(=O)=O)c(C)c1-c1cn(C)cn1)c1ccccc1
InChIInChI=1S/C20H24N4O2S/c1-4-16(15-8-6-5-7-9-15)23-17-10-11-19(27(21,25)26)14(2)20(17)18-12-24(3)13-22-18/h5-13,16,23H,4H2,1-3H3,(H2,21,25,26)/t16-/m0/s1
InChIKeyNMCVBSPFLLHZQO-INIZCTEOSA-N
MW384.51 g/mol
LogP3.61
Rot. Bonds6

About 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide

2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide (PubChem CID 175707104) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide
PubChem CID175707104
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide
SMILESCC[C@H](Nc1ccc(S(N)(=O)=O)c(C)c1-c1cn(C)cn1)c1ccccc1
InChIInChI=1S/C20H24N4O2S/c1-4-16(15-8-6-5-7-9-15)23-17-10-11-19(27(21,25)26)14(2)20(17)18-12-24(3)13-22-18/h5-13,16,23H,4H2,1-3H3,(H2,21,25,26)/t16-/m0/s1
InChIKeyNMCVBSPFLLHZQO-INIZCTEOSA-N
XLogP3.61
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide?
The IUPAC name of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide (CID 175707104) is 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide is CC[C@H](Nc1ccc(S(N)(=O)=O)c(C)c1-c1cn(C)cn1)c1ccccc1.
What is the InChIKey of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide?
The InChIKey is NMCVBSPFLLHZQO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-4-16(15-8-6-5-7-9-15)23-17-10-11-19(27(21,25)26)14(2)20(17)18-12-24(3)13-22-18/h5-13,16,23H,4H2,1-3H3,(H2,21,25,26)/t16-/m0/s1.
What are the key properties of 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide?
2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide has a molecular weight of 384.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylimidazol-4-yl)-4-[[(1S)-1-phenylpropyl]amino]benzenesulfonamide is sourced from PubChem (CID 175707104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).