2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile

C21H25N3O3S — CID 110350016

IUPAC2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-17-3-5-18(6-4-17)16-28(25,26)24-13-11-23(12-14-24)21(15-22)19-7-9-20(27-2)10-8-19/h3-10,21H,11-14,16H2,1-2H3
InChIKeyVWWXHGJQKONPAC-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.72
Rot. Bonds6

About 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile

2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile (PubChem CID 110350016) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
PubChem CID110350016
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-17-3-5-18(6-4-17)16-28(25,26)24-13-11-23(12-14-24)21(15-22)19-7-9-20(27-2)10-8-19/h3-10,21H,11-14,16H2,1-2H3
InChIKeyVWWXHGJQKONPAC-UHFFFAOYSA-N
XLogP2.72
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350015
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349824
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349842
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
4-[cyano-(4-ethylphenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110350392
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349930
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349488

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile (CID 110350016) is 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile is COc1ccc(C(C#N)N2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
The InChIKey is VWWXHGJQKONPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17-3-5-18(6-4-17)16-28(25,26)24-13-11-23(12-14-24)21(15-22)19-7-9-20(27-2)10-8-19/h3-10,21H,11-14,16H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile has a molecular weight of 399.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110350016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).