N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

C22H29N3O4S — CID 55799620

IUPACN-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(OCCCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-18-6-8-20(9-7-18)29-16-3-2-13-24-22(26)19-10-14-25(15-11-19)30(27,28)21-5-4-12-23-17-21/h4-9,12,17,19H,2-3,10-11,13-16H2,1H3,(H,24,26)
InChIKeyFHULIIVWIKVHJN-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.77
Rot. Bonds9

About N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (PubChem CID 55799620) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
PubChem CID55799620
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(OCCCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-18-6-8-20(9-7-18)29-16-3-2-13-24-22(26)19-10-14-25(15-11-19)30(27,28)21-5-4-12-23-17-21/h4-9,12,17,19H,2-3,10-11,13-16H2,1H3,(H,24,26)
InChIKeyFHULIIVWIKVHJN-UHFFFAOYSA-N
XLogP2.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
1-(benzenesulfonyl)-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17478459
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641034
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39927268
N-[(4-methylphenyl)-phenylmethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43071749
N-(3,3-diphenylpropyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30892157
N-(3-hydroxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3152303
N-[2-(dimethylamino)-2-oxoethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30892596
N-[4-(4-fluorophenoxy)butyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 42572161
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 56724154

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (CID 55799620) is N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is Cc1ccc(OCCCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is FHULIIVWIKVHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-18-6-8-20(9-7-18)29-16-3-2-13-24-22(26)19-10-14-25(15-11-19)30(27,28)21-5-4-12-23-17-21/h4-9,12,17,19H,2-3,10-11,13-16H2,1H3,(H,24,26).
What are the key properties of N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55799620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).