4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide

C21H26N2O5S2 — CID 97105851

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@]1(O)CCc2ccccc2C1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C21H26N2O5S2/c24-21(12-11-17-5-1-2-6-18(17)15-21)16-22-30(27,28)20-9-7-19(8-10-20)23-13-3-4-14-29(23,25)26/h1-2,5-10,22,24H,3-4,11-16H2/t21-/m0/s1
InChIKeyMKZVJWOFHWXXCR-NRFANRHFSA-N
MW450.58 g/mol
LogP1.81
Rot. Bonds5

About 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide (PubChem CID 97105851) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
PubChem CID97105851
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@]1(O)CCc2ccccc2C1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C21H26N2O5S2/c24-21(12-11-17-5-1-2-6-18(17)15-21)16-22-30(27,28)20-9-7-19(8-10-20)23-13-3-4-14-29(23,25)26/h1-2,5-10,22,24H,3-4,11-16H2/t21-/m0/s1
InChIKeyMKZVJWOFHWXXCR-NRFANRHFSA-N
XLogP1.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-N-phenylbenzenesulfonamide
CID 7517150
4-(1,1-dioxothiazinan-2-yl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzenesulfonamide
CID 71796586
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]pyridine-3-sulfonamide
CID 90581181
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
CID 7517083
3-chloro-4-fluoro-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
CID 97105829
3-chloro-4-fluoro-N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
CID 97105828
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 90581195
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 71796459
4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 7517119
4-(1,1-dioxothiazinan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 50797591
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90581236
4-(1,1-dioxothiazinan-2-yl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 20962759

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide (CID 97105851) is 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@]1(O)CCc2ccccc2C1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide?
The InChIKey is MKZVJWOFHWXXCR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c24-21(12-11-17-5-1-2-6-18(17)15-21)16-22-30(27,28)20-9-7-19(8-10-20)23-13-3-4-14-29(23,25)26/h1-2,5-10,22,24H,3-4,11-16H2/t21-/m0/s1.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide has a molecular weight of 450.58 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97105851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).