(3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C23H26ClFN4O2S — CID 90406621

IUPAC(3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCC(C)c1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C23H26ClFN4O2S/c1-15(2)19-10-18(8-9-21(19)24)27-22-12-29(32(30,31)23-13-28(3)14-26-23)11-20(22)16-4-6-17(25)7-5-16/h4-10,13-15,20,22,27H,11-12H2,1-3H3/t20-,22+/m1/s1
InChIKeyNNSLEHIBJMVFJU-IRLDBZIGSA-N
MW477.01 g/mol
LogP4.60
Rot. Bonds6

About (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406621) has the molecular formula C23H26ClFN4O2S and a molecular weight of 477.01 g/mol. Its IUPAC name is (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406621
Molecular FormulaC23H26ClFN4O2S
Molecular Weight477.01 g/mol
Exact Mass476.14
IUPAC Name(3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCC(C)c1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C23H26ClFN4O2S/c1-15(2)19-10-18(8-9-21(19)24)27-22-12-29(32(30,31)23-13-28(3)14-26-23)11-20(22)16-4-6-17(25)7-5-16/h4-10,13-15,20,22,27H,11-12H2,1-3H3/t20-,22+/m1/s1
InChIKeyNNSLEHIBJMVFJU-IRLDBZIGSA-N
XLogP4.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406621) is (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is CC(C)c1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is NNSLEHIBJMVFJU-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H26ClFN4O2S/c1-15(2)19-10-18(8-9-21(19)24)27-22-12-29(32(30,31)23-13-28(3)14-26-23)11-20(22)16-4-6-17(25)7-5-16/h4-10,13-15,20,22,27H,11-12H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 477.01 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(4-chloro-3-propan-2-ylphenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).