5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide

C18H20ClNO5S — CID 95117130

IUPAC5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide
SMILESCCOc1cccc2c1OC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OC)C2
InChIInChI=1S/C18H20ClNO5S/c1-3-24-16-6-4-5-12-9-14(11-25-18(12)16)20-26(21,22)17-10-13(19)7-8-15(17)23-2/h4-8,10,14,20H,3,9,11H2,1-2H3/t14-/m0/s1
InChIKeyKJKXYBQEACFCFO-AWEZNQCLSA-N
MW397.88 g/mol
LogP3.03
Rot. Bonds6

About 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide

5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 95117130) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide
PubChem CID95117130
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide
SMILESCCOc1cccc2c1OC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OC)C2
InChIInChI=1S/C18H20ClNO5S/c1-3-24-16-6-4-5-12-9-14(11-25-18(12)16)20-26(21,22)17-10-13(19)7-8-15(17)23-2/h4-8,10,14,20H,3,9,11H2,1-2H3/t14-/m0/s1
InChIKeyKJKXYBQEACFCFO-AWEZNQCLSA-N
XLogP3.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 95117126
5-chloro-2-methoxy-N-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 95117179
2-fluoro-N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 93045417
3-chloro-4-fluoro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)benzenesulfonamide
CID 53209985
N-(8-ethoxy-3,4-dihydro-2H-chromen-3-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 53210010
N-[4-[(8-ethoxy-3,4-dihydro-2H-chromen-3-yl)sulfamoyl]phenyl]acetamide
CID 53210004
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)benzenesulfonamide
CID 53209975
N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide
CID 95117122
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 94064797
5-chloro-2-methoxy-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide
CID 7290362
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)pyrimidin-2-amine
CID 56824753
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxybenzenesulfonamide
CID 3314811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide (CID 95117130) is 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide is CCOc1cccc2c1OC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1OC)C2.
What is the InChIKey of 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is KJKXYBQEACFCFO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-3-24-16-6-4-5-12-9-14(11-25-18(12)16)20-26(21,22)17-10-13(19)7-8-15(17)23-2/h4-8,10,14,20H,3,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide?
5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 397.88 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 95117130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).