N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H23FN4O3S — CID 25406465

IUPACN-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F
InChIInChI=1S/C22H23FN4O3S/c1-26-14-11-24-21(26)20(18-9-2-3-10-19(18)23)25-22(28)16-7-6-8-17(15-16)31(29,30)27-12-4-5-13-27/h2-3,6-11,14-15,20H,4-5,12-13H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyYITSHIDIJUQKEM-FQEVSTJZSA-N
MW442.52 g/mol
LogP2.86
Rot. Bonds6

About N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 25406465) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID25406465
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC NameN-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F
InChIInChI=1S/C22H23FN4O3S/c1-26-14-11-24-21(26)20(18-9-2-3-10-19(18)23)25-22(28)16-7-6-8-17(15-16)31(29,30)27-12-4-5-13-27/h2-3,6-11,14-15,20H,4-5,12-13H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyYITSHIDIJUQKEM-FQEVSTJZSA-N
XLogP2.86
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 27900389
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 25325508
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 25334099
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 98487422
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46528319
N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-3-methylsulfonylbenzamide
CID 40821023
4-bromo-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 17491274
2,3-dichloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923192
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27034480
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
2-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 25468462
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(methoxymethyl)benzamide
CID 18102497

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 25406465) is N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F.
What is the InChIKey of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YITSHIDIJUQKEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-26-14-11-24-21(26)20(18-9-2-3-10-19(18)23)25-22(28)16-7-6-8-17(15-16)31(29,30)27-12-4-5-13-27/h2-3,6-11,14-15,20H,4-5,12-13H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 25406465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).