N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide

C21H24FN3O3S — CID 46452551

IUPACN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(c2ccccc2F)c2nccn2C)ccc1OC(C)C
InChIInChI=1S/C21H24FN3O3S/c1-14(2)28-19-10-9-16(13-15(19)3)29(26,27)24-20(21-23-11-12-25(21)4)17-7-5-6-8-18(17)22/h5-14,20,24H,1-4H3
InChIKeyDYHBXMLLNYIGBA-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.72
Rot. Bonds7

About N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide

N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide (PubChem CID 46452551) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
PubChem CID46452551
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(c2ccccc2F)c2nccn2C)ccc1OC(C)C
InChIInChI=1S/C21H24FN3O3S/c1-14(2)28-19-10-9-16(13-15(19)3)29(26,27)24-20(21-23-11-12-25(21)4)17-7-5-6-8-18(17)22/h5-14,20,24H,1-4H3
InChIKeyDYHBXMLLNYIGBA-UHFFFAOYSA-N
XLogP3.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 18109066
5-bromo-2-ethoxy-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541192
3,4-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 17397983
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 41023767
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 40797862
3-cyano-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25341438
6-bromo-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 166341405
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
methyl 4-[[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]sulfamoyl]benzoate
CID 25352670
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
CID 55456691

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide (CID 46452551) is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide is Cc1cc(S(=O)(=O)NC(c2ccccc2F)c2nccn2C)ccc1OC(C)C.
What is the InChIKey of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is DYHBXMLLNYIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-14(2)28-19-10-9-16(13-15(19)3)29(26,27)24-20(21-23-11-12-25(21)4)17-7-5-6-8-18(17)22/h5-14,20,24H,1-4H3.
What are the key properties of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide?
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 46452551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).