2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate

C12H15Cl2NO5S — CID 58529248

IUPAC2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOC=O)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO5S/c1-8-6-9(19-3)10(13)11(14)12(8)21(17,18)15(2)4-5-20-7-16/h6-7H,4-5H2,1-3H3
InChIKeyLPFKCIFCKLGSNC-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.10
Rot. Bonds7

About 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate

2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate (PubChem CID 58529248) has the molecular formula C12H15Cl2NO5S and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate.

Molecular Properties

Compound Name2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate
PubChem CID58529248
Molecular FormulaC12H15Cl2NO5S
Molecular Weight356.23 g/mol
Exact Mass355.00
IUPAC Name2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOC=O)c(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO5S/c1-8-6-9(19-3)10(13)11(14)12(8)21(17,18)15(2)4-5-20-7-16/h6-7H,4-5H2,1-3H3
InChIKeyLPFKCIFCKLGSNC-UHFFFAOYSA-N
XLogP2.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
carbon dioxide;N-(2-ethylsulfanylethyl)-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethylsulfanylmethyl formate
CID 160940446
4-methoxy-N,2,3,6-tetramethyl-N-[2-(4-methyl-1,3-dioxetan-2-yl)ethyl]benzenesulfonamide
CID 87528108
N-(2-aminoethyl)-4,5-dimethoxy-N,2-dimethylbenzenesulfonamide
CID 55104084
4-bromo-2,6-dichloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 54978994
4-methoxy-N,2,5-trimethyl-N-propylbenzenesulfonamide
CID 7574310
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 120606496
N-(2-aminoethyl)-4-methoxy-N,2,5-trimethylbenzenesulfonamide
CID 28707568
2-methoxy-N,4,6-trimethyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110759535
N-(3-amino-4-methylpentyl)-5-chloro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712336
2-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-N,4,5-trimethylbenzenesulfonamide
CID 171387477

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate?
The IUPAC name of 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate (CID 58529248) is 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate.
What is the SMILES notation for 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate?
The canonical SMILES for 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate is COc1cc(C)c(S(=O)(=O)N(C)CCOC=O)c(Cl)c1Cl.
What is the InChIKey of 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate?
The InChIKey is LPFKCIFCKLGSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO5S/c1-8-6-9(19-3)10(13)11(14)12(8)21(17,18)15(2)4-5-20-7-16/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate?
2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate has a molecular weight of 356.23 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichloro-4-methoxy-6-methylphenyl)sulfonyl-methylamino]ethyl formate is sourced from PubChem (CID 58529248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).