N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C18H24N4O4S — CID 146672979

IUPACN-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(N2CCOc3ccc(CN(C)C)cc32)cc1NS(C)(=O)=O
InChIInChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3
InChIKeySAHCNYAOSGATSF-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.05
Rot. Bonds6

About N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 146672979) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID146672979
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(N2CCOc3ccc(CN(C)C)cc32)cc1NS(C)(=O)=O
InChIInChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3
InChIKeySAHCNYAOSGATSF-UHFFFAOYSA-N
XLogP2.05
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 146672979) is N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(N2CCOc3ccc(CN(C)C)cc32)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is SAHCNYAOSGATSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3.
What are the key properties of N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146672979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).