3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide

C16H18N2O5S2 — CID 55512090

IUPAC3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCC2COc3ccccc3C2)c1
InChIInChI=1S/C16H18N2O5S2/c17-24(19,20)14-5-3-6-15(9-14)25(21,22)18-10-12-8-13-4-1-2-7-16(13)23-11-12/h1-7,9,12,18H,8,10-11H2,(H2,17,19,20)
InChIKeyUNTBKKFXIVAZAC-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.86
Rot. Bonds5

About 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide

3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide (PubChem CID 55512090) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide
PubChem CID55512090
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCC2COc3ccccc3C2)c1
InChIInChI=1S/C16H18N2O5S2/c17-24(19,20)14-5-3-6-15(9-14)25(21,22)18-10-12-8-13-4-1-2-7-16(13)23-11-12/h1-7,9,12,18H,8,10-11H2,(H2,17,19,20)
InChIKeyUNTBKKFXIVAZAC-UHFFFAOYSA-N
XLogP0.86
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide
CID 51238144
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 51238126
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3,5-difluorobenzenesulfonamide
CID 51238121
3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylsulfamoyl]-N-methylbenzamide
CID 97146767
3-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methylsulfamoyl]-N-methylbenzamide
CID 97146768
4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide
CID 51238108
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 97126102
4-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylsulfamoyl]-N-methylthiophene-2-carboxamide
CID 97117712
(3S)-3-[(diethylsulfamoylamino)methyl]-3,4-dihydro-2H-chromene
CID 94201312
3,4-dihydro-2H-chromen-3-ylmethylhydrazine
CID 63589103
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-propylpyrazole-3-sulfonamide
CID 72914852
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55394850

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide (CID 55512090) is 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)NCC2COc3ccccc3C2)c1.
What is the InChIKey of 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide?
The InChIKey is UNTBKKFXIVAZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c17-24(19,20)14-5-3-6-15(9-14)25(21,22)18-10-12-8-13-4-1-2-7-16(13)23-11-12/h1-7,9,12,18H,8,10-11H2,(H2,17,19,20).
What are the key properties of 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide?
3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide has a molecular weight of 382.46 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 55512090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).