N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide

C25H33N3O4S — CID 123410942

IUPACN-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NC1=CC=CC(S(=O)(=O)NCCO)C1)C1=CC=C(CN2CCC3=C(C=CCC3)C2)CC1
InChIInChI=1S/C25H33N3O4S/c29-15-13-26-33(31,32)24-7-3-6-23(16-24)27-25(30)21-10-8-19(9-11-21)17-28-14-12-20-4-1-2-5-22(20)18-28/h2-3,5-8,10,24,26,29H,1,4,9,11-18H2,(H,27,30)
InChIKeyGNDNBHFVDYWJCM-UHFFFAOYSA-N
MW471.62 g/mol
LogP2.23
Rot. Bonds8

About N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide

N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 123410942) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID123410942
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NC1=CC=CC(S(=O)(=O)NCCO)C1)C1=CC=C(CN2CCC3=C(C=CCC3)C2)CC1
InChIInChI=1S/C25H33N3O4S/c29-15-13-26-33(31,32)24-7-3-6-23(16-24)27-25(30)21-10-8-19(9-11-21)17-28-14-12-20-4-1-2-5-22(20)18-28/h2-3,5-8,10,24,26,29H,1,4,9,11-18H2,(H,27,30)
InChIKeyGNDNBHFVDYWJCM-UHFFFAOYSA-N
XLogP2.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide (CID 123410942) is N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide is O=C(NC1=CC=CC(S(=O)(=O)NCCO)C1)C1=CC=C(CN2CCC3=C(C=CCC3)C2)CC1.
What is the InChIKey of N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is GNDNBHFVDYWJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c29-15-13-26-33(31,32)24-7-3-6-23(16-24)27-25(30)21-10-8-19(9-11-21)17-28-14-12-20-4-1-2-5-22(20)18-28/h2-3,5-8,10,24,26,29H,1,4,9,11-18H2,(H,27,30).
What are the key properties of N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 123410942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).