4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

C22H24N4O3S — CID 90405625

IUPAC4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H24N4O3S/c1-16-8-10-18(11-9-16)22(27)24-20-13-26(12-19(20)17-6-4-3-5-7-17)30(28,29)21-14-25(2)15-23-21/h3-11,14-15,19-20H,12-13H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyIWHMETZFBZTGND-VQTJNVASSA-N
MW424.53 g/mol
LogP2.32
Rot. Bonds5

About 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (PubChem CID 90405625) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
PubChem CID90405625
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H24N4O3S/c1-16-8-10-18(11-9-16)22(27)24-20-13-26(12-19(20)17-6-4-3-5-7-17)30(28,29)21-14-25(2)15-23-21/h3-11,14-15,19-20H,12-13H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyIWHMETZFBZTGND-VQTJNVASSA-N
XLogP2.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (CID 90405625) is 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is Cc1ccc(C(=O)N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The InChIKey is IWHMETZFBZTGND-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-16-8-10-18(11-9-16)22(27)24-20-13-26(12-19(20)17-6-4-3-5-7-17)30(28,29)21-14-25(2)15-23-21/h3-11,14-15,19-20H,12-13H2,1-2H3,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide has a molecular weight of 424.53 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90405625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).