1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one

C19H26N2O4S — CID 172887780

IUPAC1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CC1)CN(S(=O)(=O)Cc1ccc(C)cc1)CCO2
InChIInChI=1S/C19H26N2O4S/c1-3-18(22)20-10-8-19(9-11-20)15-21(12-13-25-19)26(23,24)14-17-6-4-16(2)5-7-17/h3-7H,1,8-15H2,2H3
InChIKeyGTJLIASXVPVZHI-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.70
Rot. Bonds4

About 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one

1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one (PubChem CID 172887780) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one
PubChem CID172887780
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CC1)CN(S(=O)(=O)Cc1ccc(C)cc1)CCO2
InChIInChI=1S/C19H26N2O4S/c1-3-18(22)20-10-8-19(9-11-20)15-21(12-13-25-19)26(23,24)14-17-6-4-16(2)5-7-17/h3-7H,1,8-15H2,2H3
InChIKeyGTJLIASXVPVZHI-UHFFFAOYSA-N
XLogP1.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 95043176
4-[(2,2-dimethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43592435
(2,4-dimethyl-1,3-oxazol-5-yl)-(4-ethylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 131899711
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 166288062
2-ethyl-8-[(4-methylphenyl)methylsulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70770192
4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811156
1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
CID 131911352
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365094
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841
N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 134072451

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one (CID 172887780) is 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC1)CN(S(=O)(=O)Cc1ccc(C)cc1)CCO2.
What is the InChIKey of 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one?
The InChIKey is GTJLIASXVPVZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-3-18(22)20-10-8-19(9-11-20)15-21(12-13-25-19)26(23,24)14-17-6-4-16(2)5-7-17/h3-7H,1,8-15H2,2H3.
What are the key properties of 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one?
1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one has a molecular weight of 378.49 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one is sourced from PubChem (CID 172887780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).