4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide

C41H38Cl2FN5O6S2 — CID 90847581

IUPAC4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide
SMILESCNC(CO)c1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)cc2)ccc1CNC(CO)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)cc2)c1
InChIInChI=1S/C41H38Cl2FN5O6S2/c1-45-41(25-51)37-21-33(49-57(54,55)34-13-6-26(7-14-34)36-17-10-30(42)20-38(36)44)12-5-29(37)22-46-40(24-50)28-3-2-4-32(19-28)48-56(52,53)35-15-8-27(9-16-35)39-18-11-31(43)23-47-39/h2-21,23,40-41,45-46,48-51H,22,24-25H2,1H3
InChIKeyWXPLVOKJZZKVJX-UHFFFAOYSA-N
MW850.82 g/mol
LogP7.54
Rot. Bonds16

About 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide

4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide (PubChem CID 90847581) has the molecular formula C41H38Cl2FN5O6S2 and a molecular weight of 850.82 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide
PubChem CID90847581
Molecular FormulaC41H38Cl2FN5O6S2
Molecular Weight850.82 g/mol
Exact Mass849.16
IUPAC Name4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide
SMILESCNC(CO)c1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)cc2)ccc1CNC(CO)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)cc2)c1
InChIInChI=1S/C41H38Cl2FN5O6S2/c1-45-41(25-51)37-21-33(49-57(54,55)34-13-6-26(7-14-34)36-17-10-30(42)20-38(36)44)12-5-29(37)22-46-40(24-50)28-3-2-4-32(19-28)48-56(52,53)35-15-8-27(9-16-35)39-18-11-31(43)23-47-39/h2-21,23,40-41,45-46,48-51H,22,24-25H2,1H3
InChIKeyWXPLVOKJZZKVJX-UHFFFAOYSA-N
XLogP7.54
TPSA169.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.82
LogP ≤ 57.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[3-[2-hydroxy-1-(methylamino)ethyl]phenyl]-4-phenylbenzenesulfonamide
CID 67358765
N-[3-[(R)-amino(hydroxy)methyl]phenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
CID 134479081
2-[(4-chloro-2-fluorophenyl)methylamino]-2-phenylethanol
CID 114750493
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane
CID 145477038
2-(methylamino)-2-[3-[[4-(5-methyl-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]ethanol
CID 58378908
N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide
CID 75096296
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 25097035
4-(2,4-dichlorophenyl)-N-[3-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 25094423
2-[(5-chloro-2-pyridinyl)methylamino]-2-phenylethanol
CID 110013489
3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylamino]benzenesulfonamide
CID 45138636
3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 70911541
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide (CID 90847581) is 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide is CNC(CO)c1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)cc2)ccc1CNC(CO)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)cc2)c1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide?
The InChIKey is WXPLVOKJZZKVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2FN5O6S2/c1-45-41(25-51)37-21-33(49-57(54,55)34-13-6-26(7-14-34)36-17-10-30(42)20-38(36)44)12-5-29(37)22-46-40(24-50)28-3-2-4-32(19-28)48-56(52,53)35-15-8-27(9-16-35)39-18-11-31(43)23-47-39/h2-21,23,40-41,45-46,48-51H,22,24-25H2,1H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide?
4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide has a molecular weight of 850.82 g/mol, XLogP of 7.54, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-N-[4-[[[1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylamino]phenyl]-2-hydroxyethyl]amino]methyl]-3-[2-hydroxy-1-(methylamino)ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90847581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).