1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea

C17H16ClF2N3O3S — CID 9291931

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H16ClF2N3O3S/c18-11-7-8-14(13(20)10-11)21-17(24)22-16-6-3-9-23(16)27(25,26)15-5-2-1-4-12(15)19/h1-2,4-5,7-8,10,16H,3,6,9H2,(H2,21,22,24)/t16-/m0/s1
InChIKeyBAAFVNMNNVDMNU-INIZCTEOSA-N
MW415.85 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea (PubChem CID 9291931) has the molecular formula C17H16ClF2N3O3S and a molecular weight of 415.85 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea
PubChem CID9291931
Molecular FormulaC17H16ClF2N3O3S
Molecular Weight415.85 g/mol
Exact Mass415.06
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H16ClF2N3O3S/c18-11-7-8-14(13(20)10-11)21-17(24)22-16-6-3-9-23(16)27(25,26)15-5-2-1-4-12(15)19/h1-2,4-5,7-8,10,16H,3,6,9H2,(H2,21,22,24)/t16-/m0/s1
InChIKeyBAAFVNMNNVDMNU-INIZCTEOSA-N
XLogP3.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea (CID 9291931) is 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea is O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCCN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea?
The InChIKey is BAAFVNMNNVDMNU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16ClF2N3O3S/c18-11-7-8-14(13(20)10-11)21-17(24)22-16-6-3-9-23(16)27(25,26)15-5-2-1-4-12(15)19/h1-2,4-5,7-8,10,16H,3,6,9H2,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea has a molecular weight of 415.85 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea is sourced from PubChem (CID 9291931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).