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

C21H21ClN4O3S — CID 90406260

IUPAC4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21ClN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-5-3-2-4-6-15)19(12-26)24-21(27)16-7-9-17(22)10-8-16/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)/t18-,19+/m1/s1
InChIKeyJVCICHFTYOPKTJ-MOPGFXCFSA-N
MW444.94 g/mol
LogP2.66
Rot. Bonds5

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

4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (PubChem CID 90406260) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
PubChem CID90406260
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21ClN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-5-3-2-4-6-15)19(12-26)24-21(27)16-7-9-17(22)10-8-16/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)/t18-,19+/m1/s1
InChIKeyJVCICHFTYOPKTJ-MOPGFXCFSA-N
XLogP2.66
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (CID 90406260) is 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-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(Cl)cc3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The InChIKey is JVCICHFTYOPKTJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-5-3-2-4-6-15)19(12-26)24-21(27)16-7-9-17(22)10-8-16/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)/t18-,19+/m1/s1.
What are the key properties of 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide has a molecular weight of 444.94 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90406260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).