2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide

C10H12Cl3NO4S — CID 50876379

IUPAC2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1Cl)N(CCO)CCO
InChIInChI=1S/C10H12Cl3NO4S/c11-7-1-2-8(10(13)9(7)12)19(17,18)14(3-5-15)4-6-16/h1-2,15-16H,3-6H2
InChIKeyRQWLLZCUCGGLDK-UHFFFAOYSA-N
MW348.64 g/mol
LogP1.62
Rot. Bonds6

About 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide

2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide (PubChem CID 50876379) has the molecular formula C10H12Cl3NO4S and a molecular weight of 348.64 g/mol. Its IUPAC name is 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
PubChem CID50876379
Molecular FormulaC10H12Cl3NO4S
Molecular Weight348.64 g/mol
Exact Mass346.96
IUPAC Name2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1Cl)N(CCO)CCO
InChIInChI=1S/C10H12Cl3NO4S/c11-7-1-2-8(10(13)9(7)12)19(17,18)14(3-5-15)4-6-16/h1-2,15-16H,3-6H2
InChIKeyRQWLLZCUCGGLDK-UHFFFAOYSA-N
XLogP1.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.64
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-chloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61139448
3-amino-2,4-dichloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477979
2-bromo-4,5-dichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 50876906
2-chloro-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957799
4-amino-N-butyl-2-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111272
4-chloro-N,N-bis(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 61233833
4-bromo-2,6-dichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61217623
1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene
CID 140967128
2,5-dichloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483777
5-[bis(2-hydroxyethyl)sulfamoyl]-2-chlorobenzoate
CID 4577559
2-chloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483813
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide (CID 50876379) is 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide is O=S(=O)(c1ccc(Cl)c(Cl)c1Cl)N(CCO)CCO.
What is the InChIKey of 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is RQWLLZCUCGGLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO4S/c11-7-1-2-8(10(13)9(7)12)19(17,18)14(3-5-15)4-6-16/h1-2,15-16H,3-6H2.
What are the key properties of 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide?
2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 348.64 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-N,N-bis(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 50876379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).