2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride

C24H24Cl5N3O16S3 — CID 159177232

IUPAC2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride
SMILESCS(=O)(=O)CC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.O=C(CS(=O)(=O)O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.O=C=NS(=O)(=O)Cl
InChIInChI=1S/C12H13Cl2NO6S.C11H11Cl2NO7S.CClNO3S/c1-22(18,19)7-11(16)20-4-5-21-12(17)15-8-2-3-9(13)10(14)6-8;12-8-2-1-7(5-9(8)13)14-11(16)21-4-3-20-10(15)6-22(17,18)19;2-7(5,6)3-1-4/h2-3,6H,4-5,7H2,1H3,(H,15,17);1-2,5H,3-4,6H2,(H,14,16)(H,17,18,19);
InChIKeyKMKWQGMYMMLLMM-UHFFFAOYSA-N
MW883.93 g/mol
LogP3.91
Rot. Bonds13

About 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride

2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride (PubChem CID 159177232) has the molecular formula C24H24Cl5N3O16S3 and a molecular weight of 883.93 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride
PubChem CID159177232
Molecular FormulaC24H24Cl5N3O16S3
Molecular Weight883.93 g/mol
Exact Mass880.88
IUPAC Name2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride
SMILESCS(=O)(=O)CC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.O=C(CS(=O)(=O)O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.O=C=NS(=O)(=O)Cl
InChIInChI=1S/C12H13Cl2NO6S.C11H11Cl2NO7S.CClNO3S/c1-22(18,19)7-11(16)20-4-5-21-12(17)15-8-2-3-9(13)10(14)6-8;12-8-2-1-7(5-9(8)13)14-11(16)21-4-3-20-10(15)6-22(17,18)19;2-7(5,6)3-1-4/h2-3,6H,4-5,7H2,1H3,(H,15,17);1-2,5H,3-4,6H2,(H,14,16)(H,17,18,19);
InChIKeyKMKWQGMYMMLLMM-UHFFFAOYSA-N
XLogP3.91
TPSA281.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.93
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
CID 159240658
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CID 159240660
2-(propan-2-ylamino)ethyl N-(3,4-dichlorophenyl)carbamate
CID 79337426
[(E)-but-2-enyl] N-(3,4-dichlorophenyl)carbamate
CID 134122952
2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate
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2-(2,4-dibromophenoxy)ethyl N-(3,4-dichlorophenyl)carbamate
CID 2244801
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-(3,4-dichlorophenyl)carbamate
CID 27378837
2-hydroxyethyl N-(4-acetamido-3-chlorophenyl)carbamate
CID 79349658
(2,4-dichlorophenyl)methyl N-(3,4-dichlorophenyl)carbamate
CID 27102174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride (CID 159177232) is 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride is CS(=O)(=O)CC(=O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.O=C(CS(=O)(=O)O)OCCOC(=O)Nc1ccc(Cl)c(Cl)c1.O=C=NS(=O)(=O)Cl.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride?
The InChIKey is KMKWQGMYMMLLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO6S.C11H11Cl2NO7S.CClNO3S/c1-22(18,19)7-11(16)20-4-5-21-12(17)15-8-2-3-9(13)10(14)6-8;12-8-2-1-7(5-9(8)13)14-11(16)21-4-3-20-10(15)6-22(17,18)19;2-7(5,6)3-1-4/h2-3,6H,4-5,7H2,1H3,(H,15,17);1-2,5H,3-4,6H2,(H,14,16)(H,17,18,19);.
What are the key properties of 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride?
2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride has a molecular weight of 883.93 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)carbamoyloxy]ethoxy]-2-oxoethanesulfonic acid;2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 2-methylsulfonylacetate;N-(oxomethylidene)sulfamoyl chloride is sourced from PubChem (CID 159177232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).