N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide

C17H18N4O3S — CID 170534184

IUPACN-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCC3(O)Cc4ccncc4N=C23)cc1
InChIInChI=1S/C17H18N4O3S/c1-25(23,24)20-13-2-4-14(5-3-13)21-9-7-17(22)10-12-6-8-18-11-15(12)19-16(17)21/h2-6,8,11,20,22H,7,9-10H2,1H3
InChIKeyQYTHBZCASGORNE-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.68
Rot. Bonds3

About N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide

N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide (PubChem CID 170534184) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide
PubChem CID170534184
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCC3(O)Cc4ccncc4N=C23)cc1
InChIInChI=1S/C17H18N4O3S/c1-25(23,24)20-13-2-4-14(5-3-13)21-9-7-17(22)10-12-6-8-18-11-15(12)19-16(17)21/h2-6,8,11,20,22H,7,9-10H2,1H3
InChIKeyQYTHBZCASGORNE-UHFFFAOYSA-N
XLogP1.68
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide (CID 170534184) is N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(N2CCC3(O)Cc4ccncc4N=C23)cc1.
What is the InChIKey of N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide?
The InChIKey is QYTHBZCASGORNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-25(23,24)20-13-2-4-14(5-3-13)21-9-7-17(22)10-12-6-8-18-11-15(12)19-16(17)21/h2-6,8,11,20,22H,7,9-10H2,1H3.
What are the key properties of N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide?
N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 170534184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).