carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate

C29H44N2O10S4 — CID 160940446

IUPACcarbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate
SMILESCCSCCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C.COc1cc(C)c(S(=O)(=O)N(C)CCSCOC=O)c(C)c1.O=C=O
InChIInChI=1S/C14H21NO5S2.C14H23NO3S2.CO2/c1-11-7-13(19-4)8-12(2)14(11)22(17,18)15(3)5-6-21-10-20-9-16;1-6-19-8-7-15(4)20(16,17)14-11(2)9-13(18-5)10-12(14)3;2-1-3/h7-9H,5-6,10H2,1-4H3;9-10H,6-8H2,1-5H3;
InChIKeySULBQEAVAIFEGH-UHFFFAOYSA-N
MW708.94 g/mol
LogP3.90
Rot. Bonds16

About carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate

carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate (PubChem CID 160940446) has the molecular formula C29H44N2O10S4 and a molecular weight of 708.94 g/mol. Its IUPAC name is carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate.

Molecular Properties

Compound Namecarbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate
PubChem CID160940446
Molecular FormulaC29H44N2O10S4
Molecular Weight708.94 g/mol
Exact Mass708.19
IUPAC Namecarbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate
SMILESCCSCCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C.COc1cc(C)c(S(=O)(=O)N(C)CCSCOC=O)c(C)c1.O=C=O
InChIInChI=1S/C14H21NO5S2.C14H23NO3S2.CO2/c1-11-7-13(19-4)8-12(2)14(11)22(17,18)15(3)5-6-21-10-20-9-16;1-6-19-8-7-15(4)20(16,17)14-11(2)9-13(18-5)10-12(14)3;2-1-3/h7-9H,5-6,10H2,1-4H3;9-10H,6-8H2,1-5H3;
InChIKeySULBQEAVAIFEGH-UHFFFAOYSA-N
XLogP3.90
TPSA153.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-(2-methoxyethoxy)-N,2,6-trimethylbenzenesulfonamide;carbon dioxide;2-[[4-(2-methoxyethoxy)-2,6-dimethylphenyl]sulfonyl-methylamino]ethyl formate
CID 161178849
2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate
CID 58529248
N,N-diethyl-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 60754894
N-[2-(2-aminoethylsulfanyl)ethyl]-N,2,4,6-tetramethylbenzenesulfonamide
CID 23346518
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide
CID 58392990
N-ethyl-N-(3-hydroxypropyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115755468
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
CID 158531995
N-[(3-acetyl-1,2-oxazol-5-yl)methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143943354
N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820135

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate?
The IUPAC name of carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate (CID 160940446) is carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate.
What is the SMILES notation for carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate?
The canonical SMILES for carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate is CCSCCN(C)S(=O)(=O)c1c(C)cc(OC)cc1C.COc1cc(C)c(S(=O)(=O)N(C)CCSCOC=O)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate?
The InChIKey is SULBQEAVAIFEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2.C14H23NO3S2.CO2/c1-11-7-13(19-4)8-12(2)14(11)22(17,18)15(3)5-6-21-10-20-9-16;1-6-19-8-7-15(4)20(16,17)14-11(2)9-13(18-5)10-12(14)3;2-1-3/h7-9H,5-6,10H2,1-4H3;9-10H,6-8H2,1-5H3;.
What are the key properties of carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate?
carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate has a molecular weight of 708.94 g/mol, XLogP of 3.90, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate is sourced from PubChem (CID 160940446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).