2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

C33H38N4O4S — CID 4968367

IUPAC2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1
InChIInChI=1S/C33H38N4O4S/c1-5-37(6-2)42(39,40)25-16-17-31(41-23(3)4)30(20-25)35-33(38)32-26-14-10-11-15-28(26)34-29-18-19-36(22-27(29)32)21-24-12-8-7-9-13-24/h7-17,20,23H,5-6,18-19,21-22H2,1-4H3,(H,35,38)
InChIKeyBLYCQKOMJMFQIG-UHFFFAOYSA-N
MW586.76 g/mol
LogP5.86
Rot. Bonds10

About 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (PubChem CID 4968367) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
PubChem CID4968367
Molecular FormulaC33H38N4O4S
Molecular Weight586.76 g/mol
Exact Mass586.26
IUPAC Name2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1
InChIInChI=1S/C33H38N4O4S/c1-5-37(6-2)42(39,40)25-16-17-31(41-23(3)4)30(20-25)35-33(38)32-26-14-10-11-15-28(26)34-29-18-19-36(22-27(29)32)21-24-12-8-7-9-13-24/h7-17,20,23H,5-6,18-19,21-22H2,1-4H3,(H,35,38)
InChIKeyBLYCQKOMJMFQIG-UHFFFAOYSA-N
XLogP5.86
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The IUPAC name of 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (CID 4968367) is 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.
What is the SMILES notation for 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The canonical SMILES for 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1.
What is the InChIKey of 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The InChIKey is BLYCQKOMJMFQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-5-37(6-2)42(39,40)25-16-17-31(41-23(3)4)30(20-25)35-33(38)32-26-14-10-11-15-28(26)34-29-18-19-36(22-27(29)32)21-24-12-8-7-9-13-24/h7-17,20,23H,5-6,18-19,21-22H2,1-4H3,(H,35,38).
What are the key properties of 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide has a molecular weight of 586.76 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is sourced from PubChem (CID 4968367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).