N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide

C19H28N2O6S2 — CID 71796459

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NCC1COC2(CCCCC2)O1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C19H28N2O6S2/c22-28(23)13-5-4-12-21(28)16-6-8-18(9-7-16)29(24,25)20-14-17-15-26-19(27-17)10-2-1-3-11-19/h6-9,17,20H,1-5,10-15H2
InChIKeyGPUUDKUPIDCZCK-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.97
Rot. Bonds5

About N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (PubChem CID 71796459) has the molecular formula C19H28N2O6S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
PubChem CID71796459
Molecular FormulaC19H28N2O6S2
Molecular Weight444.58 g/mol
Exact Mass444.14
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NCC1COC2(CCCCC2)O1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C19H28N2O6S2/c22-28(23)13-5-4-12-21(28)16-6-8-18(9-7-16)29(24,25)20-14-17-15-26-19(27-17)10-2-1-3-11-19/h6-9,17,20H,1-5,10-15H2
InChIKeyGPUUDKUPIDCZCK-UHFFFAOYSA-N
XLogP1.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 50797591
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-methoxybenzenesulfonamide
CID 16800178
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 41412210
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16823600
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
CID 7517083
4-(1,1-dioxothiazinan-2-yl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzenesulfonamide
CID 71796586
2-[4-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenyl]thiazinane 1,1-dioxide
CID 71796869
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 8698737
4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
CID 97105851
5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)thiophene-2-sulfonamide
CID 18583969
N-(1,3-benzodioxol-5-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 20962762
4-(1,1-dioxothiazinan-2-yl)-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7517162

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (CID 71796459) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is O=S(=O)(NCC1COC2(CCCCC2)O1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The InChIKey is GPUUDKUPIDCZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S2/c22-28(23)13-5-4-12-21(28)16-6-8-18(9-7-16)29(24,25)20-14-17-15-26-19(27-17)10-2-1-3-11-19/h6-9,17,20H,1-5,10-15H2.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide has a molecular weight of 444.58 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is sourced from PubChem (CID 71796459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).