(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C19H19ClFN3O3S — CID 97308806

IUPAC(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@@H](C#N)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClFN3O3S/c1-27-16-5-2-14(3-6-16)18(13-22)23-8-10-24(11-9-23)28(25,26)19-7-4-15(21)12-17(19)20/h2-7,12,18H,8-11H2,1H3/t18-/m1/s1
InChIKeySFZUZGDTOGZXJH-GOSISDBHSA-N
MW423.90 g/mol
LogP3.06
Rot. Bonds5

About (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 97308806) has the molecular formula C19H19ClFN3O3S and a molecular weight of 423.90 g/mol. Its IUPAC name is (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID97308806
Molecular FormulaC19H19ClFN3O3S
Molecular Weight423.90 g/mol
Exact Mass423.08
IUPAC Name(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@@H](C#N)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClFN3O3S/c1-27-16-5-2-14(3-6-16)18(13-22)23-8-10-24(11-9-23)28(25,26)19-7-4-15(21)12-17(19)20/h2-7,12,18H,8-11H2,1H3/t18-/m1/s1
InChIKeySFZUZGDTOGZXJH-GOSISDBHSA-N
XLogP3.06
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 97308806) is (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc([C@@H](C#N)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is SFZUZGDTOGZXJH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S/c1-27-16-5-2-14(3-6-16)18(13-22)23-8-10-24(11-9-23)28(25,26)19-7-4-15(21)12-17(19)20/h2-7,12,18H,8-11H2,1H3/t18-/m1/s1.
What are the key properties of (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 423.90 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 97308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).