[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

C22H26N2O4S — CID 9086267

IUPAC[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)c(C)c1
InChIInChI=1S/C22H26N2O4S/c1-15-12-16(2)21(17(3)13-15)29(26,27)24-10-8-23(9-11-24)22(25)20-14-18-6-4-5-7-19(18)28-20/h4-7,12-13,20H,8-11,14H2,1-3H3/t20-/m1/s1
InChIKeyDVFXEVDSSCXGGA-HXUWFJFHSA-N
MW414.53 g/mol
LogP2.45
Rot. Bonds3

About [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone

[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 9086267) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID9086267
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)c(C)c1
InChIInChI=1S/C22H26N2O4S/c1-15-12-16(2)21(17(3)13-15)29(26,27)24-10-8-23(9-11-24)22(25)20-14-18-6-4-5-7-19(18)28-20/h4-7,12-13,20H,8-11,14H2,1-3H3/t20-/m1/s1
InChIKeyDVFXEVDSSCXGGA-HXUWFJFHSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9087018
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151427
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151433
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
2,3-dihydro-1-benzofuran-2-yl-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 18090227
3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43019866
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 41105049
2,3-dihydro-1-benzofuran-2-yl-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 51263199
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
2,3-dihydro-1-benzofuran-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 119402574
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 9086267) is [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)c(C)c1.
What is the InChIKey of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is DVFXEVDSSCXGGA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15-12-16(2)21(17(3)13-15)29(26,27)24-10-8-23(9-11-24)22(25)20-14-18-6-4-5-7-19(18)28-20/h4-7,12-13,20H,8-11,14H2,1-3H3/t20-/m1/s1.
What are the key properties of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone?
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).