bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine

C16H18Cl4N4O8S2 — CID 50942703

IUPACbis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
SMILESNCCN.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/2C7H5Cl2NO4S.C2H8N2/c2*8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12;3-1-2-4/h2*1-2H,(H,11,12)(H2,10,13,14);1-4H2
InChIKeyHUBXWUDJPGVEOP-UHFFFAOYSA-N
MW600.29 g/mol
LogP1.58
Rot. Bonds5

About bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine

bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine (PubChem CID 50942703) has the molecular formula C16H18Cl4N4O8S2 and a molecular weight of 600.29 g/mol. Its IUPAC name is bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine.

Molecular Properties

Compound Namebis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
PubChem CID50942703
Molecular FormulaC16H18Cl4N4O8S2
Molecular Weight600.29 g/mol
Exact Mass597.93
IUPAC Namebis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
SMILESNCCN.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/2C7H5Cl2NO4S.C2H8N2/c2*8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12;3-1-2-4/h2*1-2H,(H,11,12)(H2,10,13,14);1-4H2
InChIKeyHUBXWUDJPGVEOP-UHFFFAOYSA-N
XLogP1.58
TPSA246.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.29
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-5-chloro-4-sulfamoylbenzoic acid
CID 163729654
2,4-dichloro-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 60634969
2,4-dichloro-N,N-diethyl-5-sulfamoylbenzamide
CID 60635894
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
CID 65381030
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
N-tert-butyl-2,4-dichloro-5-sulfamoylbenzamide
CID 60699230
2,4-dichloro-N-(1-methoxypropan-2-yl)-5-sulfamoylbenzamide
CID 60637644
2,4-dichloro-N-(3-methoxypropyl)-5-sulfamoylbenzamide
CID 60636009
2,4-dichloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
CID 126508709
2,4-dichloro-N-(2,2-difluoroethyl)-5-sulfamoylbenzamide
CID 79140385
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,4-dichloro-5-(3-hydroxy-3-methylbutyl)sulfonylbenzoic acid
CID 79354760

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?
The IUPAC name of bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine (CID 50942703) is bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine.
What is the SMILES notation for bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?
The canonical SMILES for bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine is NCCN.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?
The InChIKey is HUBXWUDJPGVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5Cl2NO4S.C2H8N2/c2*8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12;3-1-2-4/h2*1-2H,(H,11,12)(H2,10,13,14);1-4H2.
What are the key properties of bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?
bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine has a molecular weight of 600.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine is sourced from PubChem (CID 50942703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).