N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide

C16H23N3O2S — CID 110440605

IUPACN-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC(c1ccccc1C)c1nccn1C
InChIInChI=1S/C16H23N3O2S/c1-4-5-12-22(20,21)18-15(16-17-10-11-19(16)3)14-9-7-6-8-13(14)2/h6-11,15,18H,4-5,12H2,1-3H3
InChIKeySIZJCMZQGUVGTH-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.54
Rot. Bonds7

About N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide

N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide (PubChem CID 110440605) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide
PubChem CID110440605
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC(c1ccccc1C)c1nccn1C
InChIInChI=1S/C16H23N3O2S/c1-4-5-12-22(20,21)18-15(16-17-10-11-19(16)3)14-9-7-6-8-13(14)2/h6-11,15,18H,4-5,12H2,1-3H3
InChIKeySIZJCMZQGUVGTH-UHFFFAOYSA-N
XLogP2.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butane-1-sulfonamide
CID 94499205
2,2-dimethyl-N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]propanamide
CID 110444680
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 41023767
4-methoxy-N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]benzamide
CID 110440273
3-cyclohexyl-N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]propanamide
CID 110442102
2-[(R)-(diethylsulfamoylamino)-phenylmethyl]-1-methylimidazole
CID 31080245
2-chloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]ethanesulfonamide
CID 107650683
N-[2-(2-methylphenyl)-2-pyridin-2-ylethyl]butane-1-sulfonamide
CID 110362932
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]ethanamine
CID 61315755
4-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 18109066
methyl 4-[[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]sulfamoyl]benzoate
CID 25352670
3,4-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 17397983

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide (CID 110440605) is N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC(c1ccccc1C)c1nccn1C.
What is the InChIKey of N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide?
The InChIKey is SIZJCMZQGUVGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-5-12-22(20,21)18-15(16-17-10-11-19(16)3)14-9-7-6-8-13(14)2/h6-11,15,18H,4-5,12H2,1-3H3.
What are the key properties of N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide?
N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide has a molecular weight of 321.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)-(2-methylphenyl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 110440605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).