2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

C21H20Cl2N4O3S — CID 90405959

IUPAC2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(NC(=O)c3cccc(Cl)c3Cl)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H20Cl2N4O3S/c1-26-12-19(24-13-26)31(29,30)27-10-16(14-6-3-2-4-7-14)18(11-27)25-21(28)15-8-5-9-17(22)20(15)23/h2-9,12-13,16,18H,10-11H2,1H3,(H,25,28)
InChIKeyANUGCMCDKWSOAL-UHFFFAOYSA-N
MW479.39 g/mol
LogP3.31
Rot. Bonds5

About 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (PubChem CID 90405959) has the molecular formula C21H20Cl2N4O3S and a molecular weight of 479.39 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
PubChem CID90405959
Molecular FormulaC21H20Cl2N4O3S
Molecular Weight479.39 g/mol
Exact Mass478.06
IUPAC Name2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(NC(=O)c3cccc(Cl)c3Cl)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H20Cl2N4O3S/c1-26-12-19(24-13-26)31(29,30)27-10-16(14-6-3-2-4-7-14)18(11-27)25-21(28)15-8-5-9-17(22)20(15)23/h2-9,12-13,16,18H,10-11H2,1H3,(H,25,28)
InChIKeyANUGCMCDKWSOAL-UHFFFAOYSA-N
XLogP3.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406260
2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90404525
2-cyano-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405692
4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90404515
1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
CID 90406567
[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90405790
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
2-chloro-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 90404711
N-(2,3-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406946
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406638

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (CID 90405959) is 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is Cn1cnc(S(=O)(=O)N2CC(NC(=O)c3cccc(Cl)c3Cl)C(c3ccccc3)C2)c1.
What is the InChIKey of 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The InChIKey is ANUGCMCDKWSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S/c1-26-12-19(24-13-26)31(29,30)27-10-16(14-6-3-2-4-7-14)18(11-27)25-21(28)15-8-5-9-17(22)20(15)23/h2-9,12-13,16,18H,10-11H2,1H3,(H,25,28).
What are the key properties of 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide has a molecular weight of 479.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90405959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).