N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide

C23H30N6O2S — CID 68948853

IUPACN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cn(-c2ncccn2)cn1
InChIInChI=1S/C23H30N6O2S/c1-18(14-19-8-3-2-4-9-19)26-15-20-10-5-6-11-21(20)28-32(30,31)22-16-29(17-27-22)23-24-12-7-13-25-23/h5-7,10-13,16-19,26,28H,2-4,8-9,14-15H2,1H3/t18-/m0/s1
InChIKeyUGYWKVSTZHCJCW-SFHVURJKSA-N
MW454.60 g/mol
LogP3.91
Rot. Bonds9

About N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide (PubChem CID 68948853) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide
PubChem CID68948853
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC NameN-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide
SMILESC[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cn(-c2ncccn2)cn1
InChIInChI=1S/C23H30N6O2S/c1-18(14-19-8-3-2-4-9-19)26-15-20-10-5-6-11-21(20)28-32(30,31)22-16-29(17-27-22)23-24-12-7-13-25-23/h5-7,10-13,16-19,26,28H,2-4,8-9,14-15H2,1H3/t18-/m0/s1
InChIKeyUGYWKVSTZHCJCW-SFHVURJKSA-N
XLogP3.91
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide (CID 68948853) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide is C[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1cn(-c2ncccn2)cn1.
What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide?
The InChIKey is UGYWKVSTZHCJCW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-18(14-19-8-3-2-4-9-19)26-15-20-10-5-6-11-21(20)28-32(30,31)22-16-29(17-27-22)23-24-12-7-13-25-23/h5-7,10-13,16-19,26,28H,2-4,8-9,14-15H2,1H3/t18-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide?
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide has a molecular weight of 454.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-pyrimidin-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 68948853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).