N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide

C24H31N3O4S — CID 118562470

IUPACN-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2)CCO3)c1
InChIInChI=1S/C24H31N3O4S/c1-32(29,30)25-22-9-5-6-20(18-22)10-13-26-14-11-24(12-15-26)19-27(16-17-31-24)23(28)21-7-3-2-4-8-21/h2-9,18,25H,10-17,19H2,1H3
InChIKeyJKCIDJKYURKMAI-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.61
Rot. Bonds6

About N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide

N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide (PubChem CID 118562470) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide
PubChem CID118562470
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2)CCO3)c1
InChIInChI=1S/C24H31N3O4S/c1-32(29,30)25-22-9-5-6-20(18-22)10-13-26-14-11-24(12-15-26)19-27(16-17-31-24)23(28)21-7-3-2-4-8-21/h2-9,18,25H,10-17,19H2,1H3
InChIKeyJKCIDJKYURKMAI-UHFFFAOYSA-N
XLogP2.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one
CID 162125829
[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-2-yl)methanone
CID 118562197
N-cyclopropyl-N-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 118570199
N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 86746769
phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 97372283
2-[2-[3-(2-hydroxyethyl)phenyl]ethyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid
CID 66964309
formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid
CID 154915813
N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045542
N-[3-(aminomethyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 74236074
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 155878851

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide (CID 118562470) is N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2)CCO3)c1.
What is the InChIKey of N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide?
The InChIKey is JKCIDJKYURKMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-32(29,30)25-22-9-5-6-20(18-22)10-13-26-14-11-24(12-15-26)19-27(16-17-31-24)23(28)21-7-3-2-4-8-21/h2-9,18,25H,10-17,19H2,1H3.
What are the key properties of N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide?
N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 118562470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).