[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C18H23ClN2O5S — CID 7499127

IUPAC[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H23ClN2O5S/c19-15-4-3-14(13-16(15)21-7-1-2-12-27(21,23)24)17(22)20-8-5-18(6-9-20)25-10-11-26-18/h3-4,13H,1-2,5-12H2
InChIKeyPGOWKSFQMRWVJS-UHFFFAOYSA-N
MW414.91 g/mol
LogP2.25
Rot. Bonds2

About [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 7499127) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID7499127
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Name[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H23ClN2O5S/c19-15-4-3-14(13-16(15)21-7-1-2-12-27(21,23)24)17(22)20-8-5-18(6-9-20)25-10-11-26-18/h3-4,13H,1-2,5-12H2
InChIKeyPGOWKSFQMRWVJS-UHFFFAOYSA-N
XLogP2.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-propylbenzamide
CID 7686148
[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7685858
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295560
4-chloro-N-(5-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516998
4-chloro-N-(2,5-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516982
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-ethyl-N-phenylbenzamide
CID 110295565
(4-amino-3-methylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78983514
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 34227959

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 7499127) is [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is PGOWKSFQMRWVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5S/c19-15-4-3-14(13-16(15)21-7-1-2-12-27(21,23)24)17(22)20-8-5-18(6-9-20)25-10-11-26-18/h3-4,13H,1-2,5-12H2.
What are the key properties of [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 414.91 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(1,1-dioxothiazinan-2-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 7499127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).