N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide

C35H27BrCl2N6O7S2 — CID 87263488

IUPACN-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(N(C(C)=O)c5cc(OC)ccc5S(=O)(=O)Nc5cc(Br)cnc5Cl)ccc4c3)cnc2Cl)cc1
InChIInChI=1S/C35H27BrCl2N6O7S2/c1-20(45)44(31-17-26(51-3)8-12-32(31)53(48,49)43-30-16-24(36)19-40-35(30)38)33-13-5-22-14-21(4-11-28(22)41-33)23-15-29(34(37)39-18-23)42-52(46,47)27-9-6-25(50-2)7-10-27/h4-19,42-43H,1-3H3
InChIKeyUZRAHUMJEXBGCW-UHFFFAOYSA-N
MW858.58 g/mol
LogP8.06
Rot. Bonds11

About N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide

N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide (PubChem CID 87263488) has the molecular formula C35H27BrCl2N6O7S2 and a molecular weight of 858.58 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide
PubChem CID87263488
Molecular FormulaC35H27BrCl2N6O7S2
Molecular Weight858.58 g/mol
Exact Mass855.99
IUPAC NameN-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(N(C(C)=O)c5cc(OC)ccc5S(=O)(=O)Nc5cc(Br)cnc5Cl)ccc4c3)cnc2Cl)cc1
InChIInChI=1S/C35H27BrCl2N6O7S2/c1-20(45)44(31-17-26(51-3)8-12-32(31)53(48,49)43-30-16-24(36)19-40-35(30)38)33-13-5-22-14-21(4-11-28(22)41-33)23-15-29(34(37)39-18-23)42-52(46,47)27-9-6-25(50-2)7-10-27/h4-19,42-43H,1-3H3
InChIKeyUZRAHUMJEXBGCW-UHFFFAOYSA-N
XLogP8.06
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.58
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide?
The IUPAC name of N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide (CID 87263488) is N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide.
What is the SMILES notation for N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide?
The canonical SMILES for N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide is COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(N(C(C)=O)c5cc(OC)ccc5S(=O)(=O)Nc5cc(Br)cnc5Cl)ccc4c3)cnc2Cl)cc1.
What is the InChIKey of N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide?
The InChIKey is UZRAHUMJEXBGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BrCl2N6O7S2/c1-20(45)44(31-17-26(51-3)8-12-32(31)53(48,49)43-30-16-24(36)19-40-35(30)38)33-13-5-22-14-21(4-11-28(22)41-33)23-15-29(34(37)39-18-23)42-52(46,47)27-9-6-25(50-2)7-10-27/h4-19,42-43H,1-3H3.
What are the key properties of N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide?
N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide has a molecular weight of 858.58 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide is sourced from PubChem (CID 87263488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).