N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide

C21H34N2O4S — CID 55655152

IUPACN-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H34N2O4S/c1-6-15-28(25,26)22-18-11-13-23(14-12-18)20(24)16(2)27-19-9-7-17(8-10-19)21(3,4)5/h7-10,16,18,22H,6,11-15H2,1-5H3
InChIKeyXNASRIYTJKEISY-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.07
Rot. Bonds7

About N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 55655152) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID55655152
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC NameN-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H34N2O4S/c1-6-15-28(25,26)22-18-11-13-23(14-12-18)20(24)16(2)27-19-9-7-17(8-10-19)21(3,4)5/h7-10,16,18,22H,6,11-15H2,1-5H3
InChIKeyXNASRIYTJKEISY-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]butane-1-sulfonamide
CID 108565183
N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-3-yl]ethanesulfonamide
CID 47082365
2-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119177809
ethyl 4-[2-(4-tert-butylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 51177018
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
4-[2-(4-tert-butylphenoxy)propanoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 55493812
(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213552
(2S)-2-(4-tert-butylphenoxy)-1-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213549
N-[1-[2-(4-methoxyphenoxy)propanoyl]piperidin-4-yl]benzenesulfonamide
CID 55504753
4-methoxy-N-[1-(2-phenoxypropanoyl)piperidin-4-yl]benzenesulfonamide
CID 50823767
N-[1-[2-(4-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]benzenesulfonamide
CID 108565261
2-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119563255

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide (CID 55655152) is N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is XNASRIYTJKEISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-6-15-28(25,26)22-18-11-13-23(14-12-18)20(24)16(2)27-19-9-7-17(8-10-19)21(3,4)5/h7-10,16,18,22H,6,11-15H2,1-5H3.
What are the key properties of N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 410.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 55655152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).