4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide

C20H34N2O3S2 — CID 22711748

IUPAC4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)N(CCN2CCCCC2)C(C)CS)cc1
InChIInChI=1S/C20H34N2O3S2/c1-3-4-16-25-19-8-10-20(11-9-19)27(23,24)22(18(2)17-26)15-14-21-12-6-5-7-13-21/h8-11,18,26H,3-7,12-17H2,1-2H3
InChIKeyXUZYJPOWBHJCGX-UHFFFAOYSA-N
MW414.64 g/mol
LogP3.66
Rot. Bonds11

About 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide

4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 22711748) has the molecular formula C20H34N2O3S2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
PubChem CID22711748
Molecular FormulaC20H34N2O3S2
Molecular Weight414.64 g/mol
Exact Mass414.20
IUPAC Name4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)N(CCN2CCCCC2)C(C)CS)cc1
InChIInChI=1S/C20H34N2O3S2/c1-3-4-16-25-19-8-10-20(11-9-19)27(23,24)22(18(2)17-26)15-14-21-12-6-5-7-13-21/h8-11,18,26H,3-7,12-17H2,1-2H3
InChIKeyXUZYJPOWBHJCGX-UHFFFAOYSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983819
S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate
CID 87975199
N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 20732032
4-ethoxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753644
N-methyl-4-propoxy-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983813
N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711658
N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 20732111
N-methyl-4-propan-2-yloxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753645
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
N-[(2R)-1-hydroxypropan-2-yl]-N-(2-morpholin-4-ylethyl)-4-pentylbenzenesulfonamide
CID 20732018
(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
CID 57402753
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide (CID 22711748) is 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)N(CCN2CCCCC2)C(C)CS)cc1.
What is the InChIKey of 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is XUZYJPOWBHJCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S2/c1-3-4-16-25-19-8-10-20(11-9-19)27(23,24)22(18(2)17-26)15-14-21-12-6-5-7-13-21/h8-11,18,26H,3-7,12-17H2,1-2H3.
What are the key properties of 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide?
4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 414.64 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 22711748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).