(3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C21H21Cl3N4O2S — CID 90406014

IUPAC(3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3ccc(Cl)cc3Cl)[C@@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C21H21Cl3N4O2S/c1-27-12-21(26-13-27)31(29,30)28-10-17(16-4-2-3-5-18(16)23)20(11-28)25-9-14-6-7-15(22)8-19(14)24/h2-8,12-13,17,20,25H,9-11H2,1H3/t17-,20+/m1/s1
InChIKeyOVPJJCRXWAUGHC-XLIONFOSSA-N
MW499.85 g/mol
LogP4.33
Rot. Bonds6

About (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406014) has the molecular formula C21H21Cl3N4O2S and a molecular weight of 499.85 g/mol. Its IUPAC name is (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406014
Molecular FormulaC21H21Cl3N4O2S
Molecular Weight499.85 g/mol
Exact Mass498.05
IUPAC Name(3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3ccc(Cl)cc3Cl)[C@@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C21H21Cl3N4O2S/c1-27-12-21(26-13-27)31(29,30)28-10-17(16-4-2-3-5-18(16)23)20(11-28)25-9-14-6-7-15(22)8-19(14)24/h2-8,12-13,17,20,25H,9-11H2,1H3/t17-,20+/m1/s1
InChIKeyOVPJJCRXWAUGHC-XLIONFOSSA-N
XLogP4.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406017
(3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406649
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406408
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-2-ylpyrrolidin-3-amine
CID 90406130
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405242
(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406542
(3S,4R)-4-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406782
(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406638
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
CID 90405449
4-[(1S,3R)-3-(2-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]sulfonyl-1-methylimidazole
CID 90422059
(3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406630

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406014) is (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3ccc(Cl)cc3Cl)[C@@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is OVPJJCRXWAUGHC-XLIONFOSSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2S/c1-27-12-21(26-13-27)31(29,30)28-10-17(16-4-2-3-5-18(16)23)20(11-28)25-9-14-6-7-15(22)8-19(14)24/h2-8,12-13,17,20,25H,9-11H2,1H3/t17-,20+/m1/s1.
What are the key properties of (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 499.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).