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

C24H24Cl2N2O4S — CID 69163558

IUPAC4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CCC(CN(CCO)c1cccc(Cl)c1)O2)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O4S/c25-18-5-9-23(10-6-18)33(30,31)27-20-7-11-24-17(14-20)4-8-22(32-24)16-28(12-13-29)21-3-1-2-19(26)15-21/h1-3,5-7,9-11,14-15,22,27,29H,4,8,12-13,16H2
InChIKeyMQCCDIYMDLDXAW-UHFFFAOYSA-N
MW507.44 g/mol
LogP4.99
Rot. Bonds8

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

4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (PubChem CID 69163558) has the molecular formula C24H24Cl2N2O4S and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
PubChem CID69163558
Molecular FormulaC24H24Cl2N2O4S
Molecular Weight507.44 g/mol
Exact Mass506.08
IUPAC Name4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CCC(CN(CCO)c1cccc(Cl)c1)O2)c1ccc(Cl)cc1
InChIInChI=1S/C24H24Cl2N2O4S/c25-18-5-9-23(10-6-18)33(30,31)27-20-7-11-24-17(14-20)4-8-22(32-24)16-28(12-13-29)21-3-1-2-19(26)15-21/h1-3,5-7,9-11,14-15,22,27,29H,4,8,12-13,16H2
InChIKeyMQCCDIYMDLDXAW-UHFFFAOYSA-N
XLogP4.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 22471825
[6-[(4-chlorophenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 129111795
4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44500318
N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-chlorobenzenesulfonamide
CID 44620621
N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
CID 44502514
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 23932028
4-chloro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 54613989
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881654
2-[[ethyl-(2-oxo-1H-pyridin-3-yl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 57291901
N-[[(2S,3S)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
CID 44501707
4-chloro-N-(3,4-difluorophenyl)benzenesulfonamide
CID 5241140
3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (CID 69163558) is 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)CCC(CN(CCO)c1cccc(Cl)c1)O2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The InChIKey is MQCCDIYMDLDXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S/c25-18-5-9-23(10-6-18)33(30,31)27-20-7-11-24-17(14-20)4-8-22(32-24)16-28(12-13-29)21-3-1-2-19(26)15-21/h1-3,5-7,9-11,14-15,22,27,29H,4,8,12-13,16H2.
What are the key properties of 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide has a molecular weight of 507.44 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[3-chloro-N-(2-hydroxyethyl)anilino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 69163558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).