[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C29H33N3O5S — CID 4600943

IUPAC[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H33N3O5S/c1-3-22(2)26-14-7-8-15-27(26)30-28(33)21-37-29(34)23-10-9-13-25(20-23)38(35,36)32-18-16-31(17-19-32)24-11-5-4-6-12-24/h4-15,20,22H,3,16-19,21H2,1-2H3,(H,30,33)
InChIKeyFAXWZLUCVNMHKX-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.51
Rot. Bonds9

About [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 4600943) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID4600943
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H33N3O5S/c1-3-22(2)26-14-7-8-15-27(26)30-28(33)21-37-29(34)23-10-9-13-25(20-23)38(35,36)32-18-16-31(17-19-32)24-11-5-4-6-12-24/h4-15,20,22H,3,16-19,21H2,1-2H3,(H,30,33)
InChIKeyFAXWZLUCVNMHKX-UHFFFAOYSA-N
XLogP4.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4248989
[2-(butan-2-ylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42964897
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512645
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42968963
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971821
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036

Frequently Asked Questions

What is the IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 4600943) is [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is CCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is FAXWZLUCVNMHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-3-22(2)26-14-7-8-15-27(26)30-28(33)21-37-29(34)23-10-9-13-25(20-23)38(35,36)32-18-16-31(17-19-32)24-11-5-4-6-12-24/h4-15,20,22H,3,16-19,21H2,1-2H3,(H,30,33).
What are the key properties of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 535.67 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4600943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).