(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate

C24H31NO4S — CID 7920660

IUPAC(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31NO4S/c1-18-17-20(24(2,3)4)11-14-22(18)29-23(26)19-9-12-21(13-10-19)30(27,28)25-15-7-5-6-8-16-25/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyZOFIAHLJAGVJCV-UHFFFAOYSA-N
MW429.58 g/mol
LogP5.08
Rot. Bonds4

About (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate

(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 7920660) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID7920660
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31NO4S/c1-18-17-20(24(2,3)4)11-14-22(18)29-23(26)19-9-12-21(13-10-19)30(27,28)25-15-7-5-6-8-16-25/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyZOFIAHLJAGVJCV-UHFFFAOYSA-N
XLogP5.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9097380
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate
CID 35344136
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate (CID 7920660) is (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate is Cc1cc(C(C)(C)C)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is ZOFIAHLJAGVJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-18-17-20(24(2,3)4)11-14-22(18)29-23(26)19-9-12-21(13-10-19)30(27,28)25-15-7-5-6-8-16-25/h9-14,17H,5-8,15-16H2,1-4H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate?
(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 429.58 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 7920660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).