5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide

C30H47N3O6S2 — CID 91670274

IUPAC5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2OCC)CC1
InChIInChI=1S/C30H47N3O6S2/c1-9-38-25-13-11-23(29(3,4)5)21-27(25)40(34,35)31-15-16-32-17-19-33(20-18-32)41(36,37)28-22-24(30(6,7)8)12-14-26(28)39-10-2/h11-14,21-22,31H,9-10,15-20H2,1-8H3
InChIKeyYUKBROYHJHUUSG-UHFFFAOYSA-N
MW609.86 g/mol
LogP4.36
Rot. Bonds11

About 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide

5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide (PubChem CID 91670274) has the molecular formula C30H47N3O6S2 and a molecular weight of 609.86 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide
PubChem CID91670274
Molecular FormulaC30H47N3O6S2
Molecular Weight609.86 g/mol
Exact Mass609.29
IUPAC Name5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2OCC)CC1
InChIInChI=1S/C30H47N3O6S2/c1-9-38-25-13-11-23(29(3,4)5)21-27(25)40(34,35)31-15-16-32-17-19-33(20-18-32)41(36,37)28-22-24(30(6,7)8)12-14-26(28)39-10-2/h11-14,21-22,31H,9-10,15-20H2,1-8H3
InChIKeyYUKBROYHJHUUSG-UHFFFAOYSA-N
XLogP4.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-N-[2-[4-(2-ethoxy-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-propan-2-ylbenzenesulfonamide
CID 91670271
1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 91669913
5-tert-butyl-N-[(2-chlorophenyl)methyl]-2-ethoxybenzenesulfonamide
CID 66485819
3-chloro-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6464011
2-[4-(5-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 2495559
N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106
N-[4-ethoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 51699027
1-(2-butoxy-5-tert-butylphenyl)sulfonyl-4-phenylpiperazine
CID 16645141
1-(5-tert-butyl-2-ethoxyphenyl)sulfonylpyrazole
CID 15943920
1-(5-tert-butyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 935087
5-chloro-2-ethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126277
4-ethoxy-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 16644712

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide (CID 91670274) is 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide is CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2OCC)CC1.
What is the InChIKey of 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
The InChIKey is YUKBROYHJHUUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O6S2/c1-9-38-25-13-11-23(29(3,4)5)21-27(25)40(34,35)31-15-16-32-17-19-33(20-18-32)41(36,37)28-22-24(30(6,7)8)12-14-26(28)39-10-2/h11-14,21-22,31H,9-10,15-20H2,1-8H3.
What are the key properties of 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide?
5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide has a molecular weight of 609.86 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[4-(5-tert-butyl-2-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-ethoxybenzenesulfonamide is sourced from PubChem (CID 91670274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).