(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine

C21H35NO3S — CID 35202417

IUPAC(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1C(C)(C)C
InChIInChI=1S/C21H35NO3S/c1-7-8-11-25-20-10-9-18(13-19(20)21(4,5)6)26(23,24)22-14-16(2)12-17(3)15-22/h9-10,13,16-17H,7-8,11-12,14-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyOYPSGONUYNEJFH-IRXDYDNUSA-N
MW381.58 g/mol
LogP4.83
Rot. Bonds6

About (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine

(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine (PubChem CID 35202417) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
PubChem CID35202417
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1C(C)(C)C
InChIInChI=1S/C21H35NO3S/c1-7-8-11-25-20-10-9-18(13-19(20)21(4,5)6)26(23,24)22-14-16(2)12-17(3)15-22/h9-10,13,16-17H,7-8,11-12,14-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyOYPSGONUYNEJFH-IRXDYDNUSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-1-(3,4-dipropoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 95864977
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 98161840
(2R,6R)-4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 35202783
4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45146123
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 91670208
1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole
CID 25252483
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442
1-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845462

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine?
The IUPAC name of (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine (CID 35202417) is (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine is CCCCOc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1C(C)(C)C.
What is the InChIKey of (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine?
The InChIKey is OYPSGONUYNEJFH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H35NO3S/c1-7-8-11-25-20-10-9-18(13-19(20)21(4,5)6)26(23,24)22-14-16(2)12-17(3)15-22/h9-10,13,16-17H,7-8,11-12,14-15H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine?
(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine has a molecular weight of 381.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine is sourced from PubChem (CID 35202417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).