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

C19H28N2O5S — CID 109065052

IUPACN-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C19H28N2O5S/c1-3-4-10-20(2)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,3-4,8-14H2,1-2H3
InChIKeyKROHFPMBFVCZTN-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.09
Rot. Bonds6

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

N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide (PubChem CID 109065052) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide
PubChem CID109065052
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC NameN-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C19H28N2O5S/c1-3-4-10-20(2)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,3-4,8-14H2,1-2H3
InChIKeyKROHFPMBFVCZTN-UHFFFAOYSA-N
XLogP2.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide
CID 109065051
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2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
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N-butyl-4-chloro-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 52539969
N-butyl-N-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
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3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
CID 36553254
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
N-butyl-N-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989729
N-butyl-3-(cyclopentylsulfamoyl)-N-methylbenzamide
CID 37154343
3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 31213484
9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3777515
N-butyl-N-methyl-3-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 109064605

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide?
The IUPAC name of N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide (CID 109065052) is N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide.
What is the SMILES notation for N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide?
The canonical SMILES for N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide is CCCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide?
The InChIKey is KROHFPMBFVCZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-4-10-20(2)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,3-4,8-14H2,1-2H3.
What are the key properties of N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide?
N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide has a molecular weight of 396.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylbenzamide is sourced from PubChem (CID 109065052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).