N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide

C20H22ClN3O3S — CID 26282114

IUPACN-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide
SMILESCc1ncc2c(c1CNS(C)(=O)=O)CCN(C(=O)/C=C/c1cccc(Cl)c1)C2
InChIInChI=1S/C20H22ClN3O3S/c1-14-19(12-23-28(2,26)27)18-8-9-24(13-16(18)11-22-14)20(25)7-6-15-4-3-5-17(21)10-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/b7-6+
InChIKeyQKVWZRIRQAMIOK-VOTSOKGWSA-N
MW419.93 g/mol
LogP2.69
Rot. Bonds5

About N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide

N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide (PubChem CID 26282114) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide
PubChem CID26282114
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide
SMILESCc1ncc2c(c1CNS(C)(=O)=O)CCN(C(=O)/C=C/c1cccc(Cl)c1)C2
InChIInChI=1S/C20H22ClN3O3S/c1-14-19(12-23-28(2,26)27)18-8-9-24(13-16(18)11-22-14)20(25)7-6-15-4-3-5-17(21)10-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/b7-6+
InChIKeyQKVWZRIRQAMIOK-VOTSOKGWSA-N
XLogP2.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.69
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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Related Compounds

N-[[7-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
CID 42358044
5-[(dimethylsulfamoylamino)methyl]-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
CID 42326538
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
N-[[3-methyl-7-[4-(5-methylfuran-2-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide
CID 42340437
(E)-N-[[3-methyl-7-(2-pyrrolidin-1-ylacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-phenylprop-2-enamide
CID 42432655
N-[(3S)-1-[(Z)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455074
N-[[7-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-phenylprop-2-enamide
CID 74502992
N-[[7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide
CID 42399137
N-[[7-(4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]ethanesulfonamide
CID 42340499
N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
CID 26346929
N-[[7-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
CID 26346320
N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
CID 42340710

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide (CID 26282114) is N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide is Cc1ncc2c(c1CNS(C)(=O)=O)CCN(C(=O)/C=C/c1cccc(Cl)c1)C2.
What is the InChIKey of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide?
The InChIKey is QKVWZRIRQAMIOK-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-14-19(12-23-28(2,26)27)18-8-9-24(13-16(18)11-22-14)20(25)7-6-15-4-3-5-17(21)10-15/h3-7,10-11,23H,8-9,12-13H2,1-2H3/b7-6+.
What are the key properties of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide?
N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide has a molecular weight of 419.93 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 26282114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).