1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine

C27H30N2O4S2 — CID 134851505

IUPAC1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
SMILESCC(C)=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O4S2/c1-20(2)26-27(23-8-6-5-7-9-23)29(35(32,33)25-16-12-22(4)13-17-25)19-18-28(26)34(30,31)24-14-10-21(3)11-15-24/h5-17,27H,18-19H2,1-4H3
InChIKeyDGTBSNAGXHYOTO-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.03
Rot. Bonds5

About 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine

1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine (PubChem CID 134851505) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine.

Molecular Properties

Compound Name1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
PubChem CID134851505
Molecular FormulaC27H30N2O4S2
Molecular Weight510.68 g/mol
Exact Mass510.16
IUPAC Name1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
SMILESCC(C)=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O4S2/c1-20(2)26-27(23-8-6-5-7-9-23)29(35(32,33)25-16-12-22(4)13-17-25)19-18-28(26)34(30,31)24-14-10-21(3)11-15-24/h5-17,27H,18-19H2,1-4H3
InChIKeyDGTBSNAGXHYOTO-UHFFFAOYSA-N
XLogP5.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 7387227
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661

Frequently Asked Questions

What is the IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine?
The IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine (CID 134851505) is 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine.
What is the SMILES notation for 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine?
The canonical SMILES for 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine is CC(C)=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine?
The InChIKey is DGTBSNAGXHYOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-20(2)26-27(23-8-6-5-7-9-23)29(35(32,33)25-16-12-22(4)13-17-25)19-18-28(26)34(30,31)24-14-10-21(3)11-15-24/h5-17,27H,18-19H2,1-4H3.
What are the key properties of 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine?
1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine has a molecular weight of 510.68 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine is sourced from PubChem (CID 134851505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).