N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

C20H20N2O4S2 — CID 162105329

IUPACN-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OCC(Cc1cncs1)C2O
InChIInChI=1S/C20H20N2O4S2/c1-28(24,25)22-18-5-3-2-4-16(18)13-6-7-17-19(9-13)26-11-14(20(17)23)8-15-10-21-12-27-15/h2-7,9-10,12,14,20,22-23H,8,11H2,1H3
InChIKeyZFKVSPRBUMBGNI-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.47
Rot. Bonds5

About N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 162105329) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID162105329
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OCC(Cc1cncs1)C2O
InChIInChI=1S/C20H20N2O4S2/c1-28(24,25)22-18-5-3-2-4-16(18)13-6-7-17-19(9-13)26-11-14(20(17)23)8-15-10-21-12-27-15/h2-7,9-10,12,14,20,22-23H,8,11H2,1H3
InChIKeyZFKVSPRBUMBGNI-UHFFFAOYSA-N
XLogP3.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 162105329) is N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OCC(Cc1cncs1)C2O.
What is the InChIKey of N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is ZFKVSPRBUMBGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-28(24,25)22-18-5-3-2-4-16(18)13-6-7-17-19(9-13)26-11-14(20(17)23)8-15-10-21-12-27-15/h2-7,9-10,12,14,20,22-23H,8,11H2,1H3.
What are the key properties of N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162105329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).