N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide

C24H27FN4O3S — CID 98487422

IUPACN-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1
InChIInChI=1S/C24H27FN4O3S/c1-17-6-3-4-14-29(17)33(31,32)21-8-5-7-19(16-21)24(30)27-22(23-26-13-15-28(23)2)18-9-11-20(25)12-10-18/h5,7-13,15-17,22H,3-4,6,14H2,1-2H3,(H,27,30)/t17-,22+/m0/s1
InChIKeyNWGYVSJYQAYEQX-HTAPYJJXSA-N
MW470.57 g/mol
LogP3.64
Rot. Bonds6

About N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide

N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 98487422) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID98487422
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1
InChIInChI=1S/C24H27FN4O3S/c1-17-6-3-4-14-29(17)33(31,32)21-8-5-7-19(16-21)24(30)27-22(23-26-13-15-28(23)2)18-9-11-20(25)12-10-18/h5,7-13,15-17,22H,3-4,6,14H2,1-2H3,(H,27,30)/t17-,22+/m0/s1
InChIKeyNWGYVSJYQAYEQX-HTAPYJJXSA-N
XLogP3.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (CID 98487422) is N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1.
What is the InChIKey of N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is NWGYVSJYQAYEQX-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-17-6-3-4-14-29(17)33(31,32)21-8-5-7-19(16-21)24(30)27-22(23-26-13-15-28(23)2)18-9-11-20(25)12-10-18/h5,7-13,15-17,22H,3-4,6,14H2,1-2H3,(H,27,30)/t17-,22+/m0/s1.
What are the key properties of N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 98487422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).