4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

C24H24Cl2N2O4S — CID 22471825

IUPAC4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)O2)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O4S/c25-18-5-9-22(10-6-18)33(30,31)28-20-7-11-24-17(13-20)4-8-21(32-24)14-27-15-23(29)16-2-1-3-19(26)12-16/h1-3,5-7,9-13,21,23,27-29H,4,8,14-15H2
InChIKeyQBFZKAXNSBRRSD-UHFFFAOYSA-N
MW507.44 g/mol
LogP4.81
Rot. Bonds8

About 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (PubChem CID 22471825) has the molecular formula C24H24Cl2N2O4S and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
PubChem CID22471825
Molecular FormulaC24H24Cl2N2O4S
Molecular Weight507.44 g/mol
Exact Mass506.08
IUPAC Name4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)O2)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O4S/c25-18-5-9-22(10-6-18)33(30,31)28-20-7-11-24-17(13-20)4-8-21(32-24)14-27-15-23(29)16-2-1-3-19(26)12-16/h1-3,5-7,9-13,21,23,27-29H,4,8,14-15H2
InChIKeyQBFZKAXNSBRRSD-UHFFFAOYSA-N
XLogP4.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 69163558
2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87712639
N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 59118197
(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87711514
N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 20815748
2-[[[2-(4-aminophenyl)-2-hydroxyethyl]amino]methyl]-N-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 57089139
N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide
CID 22471749
N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide
CID 22471785
1-(3-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)ethanol
CID 15718633
N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 54331686
1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea
CID 59118184
4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162013975

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (CID 22471825) is 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)O2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The InChIKey is QBFZKAXNSBRRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S/c25-18-5-9-22(10-6-18)33(30,31)28-20-7-11-24-17(13-20)4-8-21(32-24)14-27-15-23(29)16-2-1-3-19(26)12-16/h1-3,5-7,9-13,21,23,27-29H,4,8,14-15H2.
What are the key properties of 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide has a molecular weight of 507.44 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 22471825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).