1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea

C22H23ClFN5O3S — CID 90404046

IUPAC1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)NCc3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H23ClFN5O3S/c1-28-13-21(26-14-28)33(31,32)29-11-18(15-6-8-17(24)9-7-15)20(12-29)27-22(30)25-10-16-4-2-3-5-19(16)23/h2-9,13-14,18,20H,10-12H2,1H3,(H2,25,27,30)/t18-,20+/m1/s1
InChIKeyXNWJEDMXJAWBSH-QUCCMNQESA-N
MW491.98 g/mol
LogP2.87
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea

1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea (PubChem CID 90404046) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
PubChem CID90404046
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)NCc3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H23ClFN5O3S/c1-28-13-21(26-14-28)33(31,32)29-11-18(15-6-8-17(24)9-7-15)20(12-29)27-22(30)25-10-16-4-2-3-5-19(16)23/h2-9,13-14,18,20H,10-12H2,1H3,(H2,25,27,30)/t18-,20+/m1/s1
InChIKeyXNWJEDMXJAWBSH-QUCCMNQESA-N
XLogP2.87
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea (CID 90404046) is 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea is Cn1cnc(S(=O)(=O)N2C[C@H](NC(=O)NCc3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
The InChIKey is XNWJEDMXJAWBSH-QUCCMNQESA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c1-28-13-21(26-14-28)33(31,32)29-11-18(15-6-8-17(24)9-7-15)20(12-29)27-22(30)25-10-16-4-2-3-5-19(16)23/h2-9,13-14,18,20H,10-12H2,1H3,(H2,25,27,30)/t18-,20+/m1/s1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea has a molecular weight of 491.98 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea is sourced from PubChem (CID 90404046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).