(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate

C22H30N2O4S — CID 35344136

IUPAC(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)C1CCN(S(=O)(=O)c2ccn(C)c2)CC1
InChIInChI=1S/C22H30N2O4S/c1-16-14-18(22(2,3)4)6-7-20(16)28-21(25)17-8-12-24(13-9-17)29(26,27)19-10-11-23(5)15-19/h6-7,10-11,14-15,17H,8-9,12-13H2,1-5H3
InChIKeyHFDWRHBQHIMZRI-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.64
Rot. Bonds4

About (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate

(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 35344136) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate
PubChem CID35344136
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)C1CCN(S(=O)(=O)c2ccn(C)c2)CC1
InChIInChI=1S/C22H30N2O4S/c1-16-14-18(22(2,3)4)6-7-20(16)28-21(25)17-8-12-24(13-9-17)29(26,27)19-10-11-23(5)15-19/h6-7,10-11,14-15,17H,8-9,12-13H2,1-5H3
InChIKeyHFDWRHBQHIMZRI-UHFFFAOYSA-N
XLogP3.64
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 2522750
(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 49318543
(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 7920660
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
N-(cyclopropylmethyl)-1-(1-methylpyrrol-3-yl)sulfonylpiperidin-4-amine
CID 115307191
N-[1-(4-methylphenyl)propyl]-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxamide
CID 42940269
2-methyl-1-[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]propan-2-ol
CID 63631193
1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-amine
CID 28804121
1-(4-tert-butylphenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-4-carboxamide
CID 26582304

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate (CID 35344136) is (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate is Cc1cc(C(C)(C)C)ccc1OC(=O)C1CCN(S(=O)(=O)c2ccn(C)c2)CC1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HFDWRHBQHIMZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16-14-18(22(2,3)4)6-7-20(16)28-21(25)17-8-12-24(13-9-17)29(26,27)19-10-11-23(5)15-19/h6-7,10-11,14-15,17H,8-9,12-13H2,1-5H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate?
(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 35344136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).