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

C27H26N2O4S2 — CID 158851637

IUPACN-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCC(c1csc(-c2ccccc2)n1)C1COc2cc(-c3ccccc3NS(C)(=O)=O)ccc2[C@H]1O
InChIInChI=1S/C27H26N2O4S2/c1-17(24-16-34-27(28-24)18-8-4-3-5-9-18)22-15-33-25-14-19(12-13-21(25)26(22)30)20-10-6-7-11-23(20)29-35(2,31)32/h3-14,16-17,22,26,29-30H,15H2,1-2H3/t17?,22?,26-/m1/s1
InChIKeyLPMADRMBSXFBMC-BKEVJBPYSA-N
MW506.65 g/mol
LogP5.69
Rot. Bonds6

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

N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 158851637) has the molecular formula C27H26N2O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID158851637
Molecular FormulaC27H26N2O4S2
Molecular Weight506.65 g/mol
Exact Mass506.13
IUPAC NameN-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCC(c1csc(-c2ccccc2)n1)C1COc2cc(-c3ccccc3NS(C)(=O)=O)ccc2[C@H]1O
InChIInChI=1S/C27H26N2O4S2/c1-17(24-16-34-27(28-24)18-8-4-3-5-9-18)22-15-33-25-14-19(12-13-21(25)26(22)30)20-10-6-7-11-23(20)29-35(2,31)32/h3-14,16-17,22,26,29-30H,15H2,1-2H3/t17?,22?,26-/m1/s1
InChIKeyLPMADRMBSXFBMC-BKEVJBPYSA-N
XLogP5.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 158851637) is N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is CC(c1csc(-c2ccccc2)n1)C1COc2cc(-c3ccccc3NS(C)(=O)=O)ccc2[C@H]1O.
What is the InChIKey of N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is LPMADRMBSXFBMC-BKEVJBPYSA-N. The full InChI is InChI=1S/C27H26N2O4S2/c1-17(24-16-34-27(28-24)18-8-4-3-5-9-18)22-15-33-25-14-19(12-13-21(25)26(22)30)20-10-6-7-11-23(20)29-35(2,31)32/h3-14,16-17,22,26,29-30H,15H2,1-2H3/t17?,22?,26-/m1/s1.
What are the key properties of N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 506.65 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 158851637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).