N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide

C20H24N2O6S2 — CID 649657

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(NCC1OCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H24N2O6S2/c23-29(24,21-15-20-19-4-2-1-3-16(19)9-12-28-20)17-5-7-18(8-6-17)30(25,26)22-10-13-27-14-11-22/h1-8,20-21H,9-15H2
InChIKeyMEDVISGHUGQKLT-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.30
Rot. Bonds6

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide (PubChem CID 649657) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
PubChem CID649657
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(NCC1OCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H24N2O6S2/c23-29(24,21-15-20-19-4-2-1-3-16(19)9-12-28-20)17-5-7-18(8-6-17)30(25,26)22-10-13-27-14-11-22/h1-8,20-21H,9-15H2
InChIKeyMEDVISGHUGQKLT-UHFFFAOYSA-N
XLogP1.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzenesulfonamide
CID 2836278
4-fluoro-N-(2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16892685
2,4-difluoro-N-(4-(2-phenylmorpholino)butyl)benzenesulfonamide
CID 16892888
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide
CID 2877826
N-(2-(2-phenylmorpholino)ethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16892711
N-[3-(2-phenylmorpholin-4-yl)propyl]naphthalene-2-sulfonamide
CID 16892779
2-Phenyl-4-((5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl)morpholine
CID 16895261
2,5-difluoro-N-(3-(2-phenylmorpholino)propyl)benzenesulfonamide
CID 16892767
4-fluoro-N-(3-(2-phenylmorpholino)propyl)benzenesulfonamide
CID 16892772
4-fluoro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzene-1-sulfonamide
CID 16892895
3-[2-(4-Fluorophenyl)morpholin-4-yl]sulfonylbenzenesulfonamide
CID 42949959
N-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide
CID 23210061

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide (CID 649657) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide is O=S(=O)(NCC1OCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The InChIKey is MEDVISGHUGQKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c23-29(24,21-15-20-19-4-2-1-3-16(19)9-12-28-20)17-5-7-18(8-6-17)30(25,26)22-10-13-27-14-11-22/h1-8,20-21H,9-15H2.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide has a molecular weight of 452.55 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 649657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).