2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide

C16H18N2O7S3 — CID 134554178

IUPAC2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide
SMILESO=S(=O)(NCCO)c1ccc2c(c1)Sc1cc(S(=O)(=O)NCCO)ccc1O2
InChIInChI=1S/C16H18N2O7S3/c19-7-5-17-27(21,22)11-1-3-13-15(9-11)26-16-10-12(2-4-14(16)25-13)28(23,24)18-6-8-20/h1-4,9-10,17-20H,5-8H2
InChIKeyHVEKUUTXBOPBIT-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.48
Rot. Bonds8

About 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide

2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide (PubChem CID 134554178) has the molecular formula C16H18N2O7S3 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide.

Molecular Properties

Compound Name2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide
PubChem CID134554178
Molecular FormulaC16H18N2O7S3
Molecular Weight446.53 g/mol
Exact Mass446.03
IUPAC Name2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide
SMILESO=S(=O)(NCCO)c1ccc2c(c1)Sc1cc(S(=O)(=O)NCCO)ccc1O2
InChIInChI=1S/C16H18N2O7S3/c19-7-5-17-27(21,22)11-1-3-13-15(9-11)26-16-10-12(2-4-14(16)25-13)28(23,24)18-6-8-20/h1-4,9-10,17-20H,5-8H2
InChIKeyHVEKUUTXBOPBIT-UHFFFAOYSA-N
XLogP0.48
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158
3-amino-4-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 43345879
6-chloro-N-(2-hydroxyethyl)pyridine-3-sulfonamide
CID 4862052
N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 95966536
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
N-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 96667560
N-[4-(2-hydroxyethylsulfamoyl)-2-methylphenyl]acetamide
CID 58962606
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
2-[2-chloro-4-(2-hydroxyethylsulfamoyl)phenoxy]-N,N-dimethylacetamide
CID 100814211
3-(2-hydroxyethylsulfamoyl)benzamide
CID 69287741

Frequently Asked Questions

What is the IUPAC name of 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide?
The IUPAC name of 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide (CID 134554178) is 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide.
What is the SMILES notation for 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide?
The canonical SMILES for 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide is O=S(=O)(NCCO)c1ccc2c(c1)Sc1cc(S(=O)(=O)NCCO)ccc1O2.
What is the InChIKey of 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide?
The InChIKey is HVEKUUTXBOPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7S3/c19-7-5-17-27(21,22)11-1-3-13-15(9-11)26-16-10-12(2-4-14(16)25-13)28(23,24)18-6-8-20/h1-4,9-10,17-20H,5-8H2.
What are the key properties of 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide?
2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide has a molecular weight of 446.53 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide is sourced from PubChem (CID 134554178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).