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

C20H22FN3O2S — CID 40939702

IUPACN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C20H22FN3O2S/c1-14(2)15-7-9-18(10-8-15)27(25,26)23-19(20-22-11-12-24(20)3)16-5-4-6-17(21)13-16/h4-14,19,23H,1-3H3/t19-/m0/s1
InChIKeyCSHJWKZEKIBFHM-IBGZPJMESA-N
MW387.48 g/mol
LogP3.75
Rot. Bonds6

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

N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 40939702) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID40939702
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C20H22FN3O2S/c1-14(2)15-7-9-18(10-8-15)27(25,26)23-19(20-22-11-12-24(20)3)16-5-4-6-17(21)13-16/h4-14,19,23H,1-3H3/t19-/m0/s1
InChIKeyCSHJWKZEKIBFHM-IBGZPJMESA-N
XLogP3.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 46653973
3-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 17417989
2,6-dichloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541169
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24541159
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 55457463
5-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-sulfonamide
CID 24541170
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 40939712
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 46512947
1-acetyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 27690770
N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide
CID 40797952
2-chloro-4-fluoro-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 93233572

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide (CID 40939702) is N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1.
What is the InChIKey of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is CSHJWKZEKIBFHM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-14(2)15-7-9-18(10-8-15)27(25,26)23-19(20-22-11-12-24(20)3)16-5-4-6-17(21)13-16/h4-14,19,23H,1-3H3/t19-/m0/s1.
What are the key properties of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 387.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 40939702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).