5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide

C17H26N2O6S2 — CID 21005568

IUPAC5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C17H26N2O6S2/c1-12(2)8-9-18-27(23,24)15-10-13(6-7-14(15)25-5)19-16(20)17(3,4)11-26(19,21)22/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyZMEGMEOBFIWLSY-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.72
Rot. Bonds7

About 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide

5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 21005568) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
PubChem CID21005568
Molecular FormulaC17H26N2O6S2
Molecular Weight418.54 g/mol
Exact Mass418.12
IUPAC Name5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C17H26N2O6S2/c1-12(2)8-9-18-27(23,24)15-10-13(6-7-14(15)25-5)19-16(20)17(3,4)11-26(19,21)22/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyZMEGMEOBFIWLSY-UHFFFAOYSA-N
XLogP1.72
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)-2-methylpropyl]-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxybenzenesulfonamide
CID 21005619
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 21005552
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxybenzenesulfonamide
CID 21005618
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 21005585
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N,N-diethyl-2-methoxybenzenesulfonamide
CID 21005562
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 21005304
2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methoxyphenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 21005559
4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde
CID 21005548
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
2-methoxy-5-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 106059211
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 21005286
2-methoxy-N-propan-2-yl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694392

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide (CID 21005568) is 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide is COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCC(C)C.
What is the InChIKey of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is ZMEGMEOBFIWLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S2/c1-12(2)8-9-18-27(23,24)15-10-13(6-7-14(15)25-5)19-16(20)17(3,4)11-26(19,21)22/h6-7,10,12,18H,8-9,11H2,1-5H3.
What are the key properties of 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide?
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 418.54 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 21005568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).