2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide

C28H28Cl2N4O3S — CID 70685470

IUPAC2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
SMILESO=C(CC1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C28H28Cl2N4O3S/c29-25-10-9-24(17-26(25)30)38(36,37)34-18-22-4-2-1-3-21(22)15-23(34)16-27(35)31-12-11-19-5-7-20(8-6-19)28-32-13-14-33-28/h1-10,17,23H,11-16,18H2,(H,31,35)(H,32,33)
InChIKeyMENXBAROGHKEFJ-UHFFFAOYSA-N
MW571.53 g/mol
LogP4.21
Rot. Bonds8

About 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide

2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide (PubChem CID 70685470) has the molecular formula C28H28Cl2N4O3S and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
PubChem CID70685470
Molecular FormulaC28H28Cl2N4O3S
Molecular Weight571.53 g/mol
Exact Mass570.13
IUPAC Name2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
SMILESO=C(CC1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C28H28Cl2N4O3S/c29-25-10-9-24(17-26(25)30)38(36,37)34-18-22-4-2-1-3-21(22)15-23(34)16-27(35)31-12-11-19-5-7-20(8-6-19)28-32-13-14-33-28/h1-10,17,23H,11-16,18H2,(H,31,35)(H,32,33)
InChIKeyMENXBAROGHKEFJ-UHFFFAOYSA-N
XLogP4.21
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide (CID 70685470) is 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide is O=C(CC1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
The InChIKey is MENXBAROGHKEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3S/c29-25-10-9-24(17-26(25)30)38(36,37)34-18-22-4-2-1-3-21(22)15-23(34)16-27(35)31-12-11-19-5-7-20(8-6-19)28-32-13-14-33-28/h1-10,17,23H,11-16,18H2,(H,31,35)(H,32,33).
What are the key properties of 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide?
2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide has a molecular weight of 571.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 70685470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).