N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide

C14H21NO5S2 — CID 166400146

IUPACN-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(S(=O)(=O)NCC2(O)CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO5S2/c1-11-6-12(2)8-13(7-11)22(19,20)15-9-14(16)4-3-5-21(17,18)10-14/h6-8,15-16H,3-5,9-10H2,1-2H3
InChIKeyGGSCRQLCGZFWJW-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.52
Rot. Bonds4

About N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide

N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide (PubChem CID 166400146) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide
PubChem CID166400146
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC NameN-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(S(=O)(=O)NCC2(O)CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO5S2/c1-11-6-12(2)8-13(7-11)22(19,20)15-9-14(16)4-3-5-21(17,18)10-14/h6-8,15-16H,3-5,9-10H2,1-2H3
InChIKeyGGSCRQLCGZFWJW-UHFFFAOYSA-N
XLogP0.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(1-hydroxycyclohexyl)methyl]-5-methylbenzenesulfonamide
CID 65102883
N-[(1-aminocycloheptyl)methyl]-3,5-dimethylbenzenesulfonamide
CID 60776396
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 116791950
4-fluoro-N-[(1-hydroxycyclohexyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 107327238
3-ethyl-1,1-dioxothian-3-ol
CID 83683380
4-chloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 6737413
4-amino-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65102885
2,5-dichloro-N-[(1-hydroxycyclopentyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 65112969
3-amino-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 113498452
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
3-acetyl-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65109388
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide (CID 166400146) is N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide is Cc1cc(C)cc(S(=O)(=O)NCC2(O)CCCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide?
The InChIKey is GGSCRQLCGZFWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-11-6-12(2)8-13(7-11)22(19,20)15-9-14(16)4-3-5-21(17,18)10-14/h6-8,15-16H,3-5,9-10H2,1-2H3.
What are the key properties of N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide?
N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-1,1-dioxothian-3-yl)methyl]-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 166400146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).