N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide

C19H20FN3O4S — CID 40797952

IUPACN-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCOc1cc(OC)cc([C@H](NS(=O)(=O)c2cccc(F)c2)c2nccn2C)c1
InChIInChI=1S/C19H20FN3O4S/c1-23-8-7-21-19(23)18(13-9-15(26-2)12-16(10-13)27-3)22-28(24,25)17-6-4-5-14(20)11-17/h4-12,18,22H,1-3H3/t18-/m0/s1
InChIKeyUUMIQLFSDWEQBJ-SFHVURJKSA-N
MW405.45 g/mol
LogP2.64
Rot. Bonds7

About N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide

N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 40797952) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide
PubChem CID40797952
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC NameN-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCOc1cc(OC)cc([C@H](NS(=O)(=O)c2cccc(F)c2)c2nccn2C)c1
InChIInChI=1S/C19H20FN3O4S/c1-23-8-7-21-19(23)18(13-9-15(26-2)12-16(10-13)27-3)22-28(24,25)17-6-4-5-14(20)11-17/h4-12,18,22H,1-3H3/t18-/m0/s1
InChIKeyUUMIQLFSDWEQBJ-SFHVURJKSA-N
XLogP2.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 17417989
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24541159
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 55627297
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 40939702
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 47015011
(2S)-2-(benzenesulfonamido)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 55942208
2,6-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541241
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 46653959
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dimethoxy-2-methylbenzenesulfonamide
CID 55598113
2,6-dichloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541169
3,4-diethoxy-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 24541270

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide (CID 40797952) is N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide is COc1cc(OC)cc([C@H](NS(=O)(=O)c2cccc(F)c2)c2nccn2C)c1.
What is the InChIKey of N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is UUMIQLFSDWEQBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-23-8-7-21-19(23)18(13-9-15(26-2)12-16(10-13)27-3)22-28(24,25)17-6-4-5-14(20)11-17/h4-12,18,22H,1-3H3/t18-/m0/s1.
What are the key properties of N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 405.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 40797952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).