2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide

C27H25BrCl2N4O3S — CID 100792995

IUPAC2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H25BrCl2N4O3S/c28-20-4-2-19(3-5-20)17-34(38(36,37)23-9-6-21(29)7-10-23)18-27(35)33-14-1-13-31-25-12-15-32-26-16-22(30)8-11-24(25)26/h2-12,15-16H,1,13-14,17-18H2,(H,31,32)(H,33,35)
InChIKeyIHWBCEDRWFOLIB-UHFFFAOYSA-N
MW636.40 g/mol
LogP6.11
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide

2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide (PubChem CID 100792995) has the molecular formula C27H25BrCl2N4O3S and a molecular weight of 636.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
PubChem CID100792995
Molecular FormulaC27H25BrCl2N4O3S
Molecular Weight636.40 g/mol
Exact Mass634.02
IUPAC Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C27H25BrCl2N4O3S/c28-20-4-2-19(3-5-20)17-34(38(36,37)23-9-6-21(29)7-10-23)18-27(35)33-14-1-13-31-25-12-15-32-26-16-22(30)8-11-24(25)26/h2-12,15-16H,1,13-14,17-18H2,(H,31,32)(H,33,35)
InChIKeyIHWBCEDRWFOLIB-UHFFFAOYSA-N
XLogP6.11
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.40
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100794158
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100792319
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100793127
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100790652
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100790561
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
CID 100795332
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100792722
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetamide
CID 100798529
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100797360
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100791462
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-propylacetamide
CID 126099656

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide (CID 100792995) is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?
The InChIKey is IHWBCEDRWFOLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl2N4O3S/c28-20-4-2-19(3-5-20)17-34(38(36,37)23-9-6-21(29)7-10-23)18-27(35)33-14-1-13-31-25-12-15-32-26-16-22(30)8-11-24(25)26/h2-12,15-16H,1,13-14,17-18H2,(H,31,32)(H,33,35).
What are the key properties of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide has a molecular weight of 636.40 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide is sourced from PubChem (CID 100792995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).