4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile

C23H27N3O4S — CID 69290137

IUPAC4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27N3O4S/c1-4-17(2)30-22-10-9-20(31(3,28)29)15-21(22)23(27)26-13-11-25(12-14-26)19-7-5-18(16-24)6-8-19/h5-10,15,17H,4,11-14H2,1-3H3
InChIKeyCKCHOMSUJCDHSA-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.10
Rot. Bonds6

About 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile

4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 69290137) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID69290137
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27N3O4S/c1-4-17(2)30-22-10-9-20(31(3,28)29)15-21(22)23(27)26-13-11-25(12-14-26)19-7-5-18(16-24)6-8-19/h5-10,15,17H,4,11-14H2,1-3H3
InChIKeyCKCHOMSUJCDHSA-UHFFFAOYSA-N
XLogP3.10
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629
3,5-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 69290553
(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100156
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-4-(propan-2-yloxymethyl)benzenesulfonamide
CID 90795656
4-[4-[5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
CID 59853717
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 69291158
6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69290780
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile (CID 69290137) is 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile is CCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is CKCHOMSUJCDHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-17(2)30-22-10-9-20(31(3,28)29)15-21(22)23(27)26-13-11-25(12-14-26)19-7-5-18(16-24)6-8-19/h5-10,15,17H,4,11-14H2,1-3H3.
What are the key properties of 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile?
4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 441.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 69290137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).