5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine

C21H25FN4O3S — CID 42324865

IUPAC5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
SMILESCc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)/C=C/c1cccc(F)c1)C2
InChIInChI=1S/C21H25FN4O3S/c1-15-20(13-24-30(28,29)25(2)3)19-9-10-26(14-17(19)12-23-15)21(27)8-7-16-5-4-6-18(22)11-16/h4-8,11-12,24H,9-10,13-14H2,1-3H3/b8-7+
InChIKeyNDHCRGJWELGNBE-BQYQJAHWSA-N
MW432.52 g/mol
LogP2.02
Rot. Bonds6

About 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine

5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine (PubChem CID 42324865) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine.

Molecular Properties

Compound Name5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
PubChem CID42324865
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
SMILESCc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)/C=C/c1cccc(F)c1)C2
InChIInChI=1S/C21H25FN4O3S/c1-15-20(13-24-30(28,29)25(2)3)19-9-10-26(14-17(19)12-23-15)21(27)8-7-16-5-4-6-18(22)11-16/h4-8,11-12,24H,9-10,13-14H2,1-3H3/b8-7+
InChIKeyNDHCRGJWELGNBE-BQYQJAHWSA-N
XLogP2.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine?
The IUPAC name of 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine (CID 42324865) is 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine.
What is the SMILES notation for 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine?
The canonical SMILES for 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine is Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)/C=C/c1cccc(F)c1)C2.
What is the InChIKey of 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine?
The InChIKey is NDHCRGJWELGNBE-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-15-20(13-24-30(28,29)25(2)3)19-9-10-26(14-17(19)12-23-15)21(27)8-7-16-5-4-6-18(22)11-16/h4-8,11-12,24H,9-10,13-14H2,1-3H3/b8-7+.
What are the key properties of 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine?
5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine has a molecular weight of 432.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine is sourced from PubChem (CID 42324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).