N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine

C22H31N5O2S — CID 29026509

IUPACN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
SMILESCCN(CCn1cccn1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C22H31N5O2S/c1-4-25(13-14-26-12-8-11-24-26)17-21-15-23-22(27(21)16-19(2)3)30(28,29)18-20-9-6-5-7-10-20/h5-12,15,19H,4,13-14,16-18H2,1-3H3
InChIKeyRRRFHEKQCCKRSS-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.23
Rot. Bonds11

About N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine

N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine (PubChem CID 29026509) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
PubChem CID29026509
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
SMILESCCN(CCn1cccn1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C
InChIInChI=1S/C22H31N5O2S/c1-4-25(13-14-26-12-8-11-24-26)17-21-15-23-22(27(21)16-19(2)3)30(28,29)18-20-9-6-5-7-10-20/h5-12,15,19H,4,13-14,16-18H2,1-3H3
InChIKeyRRRFHEKQCCKRSS-UHFFFAOYSA-N
XLogP3.23
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine (CID 29026509) is N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine is CCN(CCn1cccn1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C.
What is the InChIKey of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine?
The InChIKey is RRRFHEKQCCKRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-4-25(13-14-26-12-8-11-24-26)17-21-15-23-22(27(21)16-19(2)3)30(28,29)18-20-9-6-5-7-10-20/h5-12,15,19H,4,13-14,16-18H2,1-3H3.
What are the key properties of N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine?
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine has a molecular weight of 429.59 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 29026509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).