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

C20H20Cl2N4O2S — CID 90406649

IUPAC(3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C20H20Cl2N4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-17(16-7-2-3-8-18(16)22)19(11-26)24-15-6-4-5-14(21)9-15/h2-9,12-13,17,19,24H,10-11H2,1H3/t17-,19+/m0/s1
InChIKeyWDCMNTICHZJHTJ-PKOBYXMFSA-N
MW451.38 g/mol
LogP4.00
Rot. Bonds5

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

(3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406649) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406649
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC Name(3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C20H20Cl2N4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-17(16-7-2-3-8-18(16)22)19(11-26)24-15-6-4-5-14(21)9-15/h2-9,12-13,17,19,24H,10-11H2,1H3/t17-,19+/m0/s1
InChIKeyWDCMNTICHZJHTJ-PKOBYXMFSA-N
XLogP4.00
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406408
(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404681
4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406017
(3R,4S)-4-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406014
(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405476
(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
CID 90405334
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
N-[(3R,4S)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 86295861
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine
CID 90404828

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406649) is (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is WDCMNTICHZJHTJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-17(16-7-2-3-8-18(16)22)19(11-26)24-15-6-4-5-14(21)9-15/h2-9,12-13,17,19,24H,10-11H2,1H3/t17-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 451.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).