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

C22H21N5O3S — CID 90404515

IUPAC4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H21N5O3S/c1-26-14-21(24-15-26)31(29,30)27-12-19(17-5-3-2-4-6-17)20(13-27)25-22(28)18-9-7-16(11-23)8-10-18/h2-10,14-15,19-20H,12-13H2,1H3,(H,25,28)/t19-,20+/m1/s1
InChIKeyGQBCUWQQSJIZMG-UXHICEINSA-N
MW435.51 g/mol
LogP1.88
Rot. Bonds5

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

4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (PubChem CID 90404515) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
PubChem CID90404515
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H21N5O3S/c1-26-14-21(24-15-26)31(29,30)27-12-19(17-5-3-2-4-6-17)20(13-27)25-22(28)18-9-7-16(11-23)8-10-18/h2-10,14-15,19-20H,12-13H2,1H3,(H,25,28)/t19-,20+/m1/s1
InChIKeyGQBCUWQQSJIZMG-UXHICEINSA-N
XLogP1.88
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (CID 90404515) is 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is Cn1cnc(S(=O)(=O)N2C[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The InChIKey is GQBCUWQQSJIZMG-UXHICEINSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-26-14-21(24-15-26)31(29,30)27-12-19(17-5-3-2-4-6-17)20(13-27)25-22(28)18-9-7-16(11-23)8-10-18/h2-10,14-15,19-20H,12-13H2,1H3,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide has a molecular weight of 435.51 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90404515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).