3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide

C19H28N2O5S — CID 109065051

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C19H28N2O5S/c1-2-3-4-10-20-18(22)16-6-5-7-17(15-16)27(23,24)21-11-8-19(9-12-21)25-13-14-26-19/h5-7,15H,2-4,8-14H2,1H3,(H,20,22)
InChIKeyXFPSCSBMUYWPSZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.13
Rot. Bonds7

About 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide

3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide (PubChem CID 109065051) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide
PubChem CID109065051
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C19H28N2O5S/c1-2-3-4-10-20-18(22)16-6-5-7-17(15-16)27(23,24)21-11-8-19(9-12-21)25-13-14-26-19/h5-7,15H,2-4,8-14H2,1H3,(H,20,22)
InChIKeyXFPSCSBMUYWPSZ-UHFFFAOYSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.13
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

N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide
CID 109065052
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 110424101
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-(3-morpholin-4-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2329278
N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329
4-morpholin-4-ylsulfonyl-N-nonylbenzamide
CID 46550002
N-hexyl-4-morpholin-4-ylsulfonylbenzamide
CID 26264686
N-[2-(dimethylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 50945849
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide (CID 109065051) is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide is CCCCCNC(=O)c1cccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide?
The InChIKey is XFPSCSBMUYWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-2-3-4-10-20-18(22)16-6-5-7-17(15-16)27(23,24)21-11-8-19(9-12-21)25-13-14-26-19/h5-7,15H,2-4,8-14H2,1H3,(H,20,22).
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide?
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide has a molecular weight of 396.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide is sourced from PubChem (CID 109065051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).