4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide

C15H16N2O4S3 — CID 26529063

IUPAC4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C15H16N2O4S3/c16-23(18,19)11-5-7-12(8-6-11)24(20,21)17-14-9-10-22-15-4-2-1-3-13(14)15/h1-8,14,17H,9-10H2,(H2,16,18,19)/t14-/m1/s1
InChIKeyIDXIEHCLRVDGST-CQSZACIVSA-N
MW384.50 g/mol
LogP1.85
Rot. Bonds4

About 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide

4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide (PubChem CID 26529063) has the molecular formula C15H16N2O4S3 and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide
PubChem CID26529063
Molecular FormulaC15H16N2O4S3
Molecular Weight384.50 g/mol
Exact Mass384.03
IUPAC Name4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C15H16N2O4S3/c16-23(18,19)11-5-7-12(8-6-11)24(20,21)17-14-9-10-22-15-4-2-1-3-13(14)15/h1-8,14,17H,9-10H2,(H2,16,18,19)/t14-/m1/s1
InChIKeyIDXIEHCLRVDGST-CQSZACIVSA-N
XLogP1.85
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823036
N-(3,4-dihydro-2H-thiochromen-4-yl)-2,5-difluorobenzenesulfonamide
CID 17486240
4-bromo-2-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide
CID 25483882
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 8799527
3-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 24547813
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide
CID 41041142
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide
CID 51249468
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 40846926
N-[4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)sulfamoyl]phenyl]acetamide
CID 46644365
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927745
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide (CID 26529063) is 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCSc3ccccc32)cc1.
What is the InChIKey of 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide?
The InChIKey is IDXIEHCLRVDGST-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16N2O4S3/c16-23(18,19)11-5-7-12(8-6-11)24(20,21)17-14-9-10-22-15-4-2-1-3-13(14)15/h1-8,14,17H,9-10H2,(H2,16,18,19)/t14-/m1/s1.
What are the key properties of 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide?
4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide has a molecular weight of 384.50 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide is sourced from PubChem (CID 26529063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).