4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide

C21H35N3O5S — CID 55589985

IUPAC4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide
SMILESCCCCCCC(C)NC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C21H35N3O5S/c1-5-6-7-8-9-17(2)22-21(25)23-12-14-24(15-13-23)30(26,27)20-16-18(28-3)10-11-19(20)29-4/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,22,25)
InChIKeyKKQUWFBTMUNPQX-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.08
Rot. Bonds10

About 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide

4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide (PubChem CID 55589985) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide
PubChem CID55589985
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Name4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide
SMILESCCCCCCC(C)NC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C21H35N3O5S/c1-5-6-7-8-9-17(2)22-21(25)23-12-14-24(15-13-23)30(26,27)20-16-18(28-3)10-11-19(20)29-4/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,22,25)
InChIKeyKKQUWFBTMUNPQX-UHFFFAOYSA-N
XLogP3.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.08
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

4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119692279
1-(2,5-dimethoxyphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 113005630
2-amino-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983970
1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 55702620
4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide
CID 51326011
4-(2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboximidamide
CID 2758390
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8804048
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxamide;hydrochloride
CID 55472747
(1-aminocyclopropyl)-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119692262
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 41498831
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 41499008

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide (CID 55589985) is 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide is CCCCCCC(C)NC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide?
The InChIKey is KKQUWFBTMUNPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-5-6-7-8-9-17(2)22-21(25)23-12-14-24(15-13-23)30(26,27)20-16-18(28-3)10-11-19(20)29-4/h10-11,16-17H,5-9,12-15H2,1-4H3,(H,22,25).
What are the key properties of 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide?
4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide has a molecular weight of 441.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)sulfonyl-N-octan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 55589985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).