N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide

C22H21ClFN3O3S2 — CID 26346929

IUPACN-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
SMILESCc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C22H21ClFN3O3S2/c1-14-19(12-26-32(29,30)22-3-2-8-31-22)18-6-7-27(13-16(18)11-25-14)21(28)9-15-4-5-17(24)10-20(15)23/h2-5,8,10-11,26H,6-7,9,12-13H2,1H3
InChIKeyFSQHKTYGGIXUAQ-UHFFFAOYSA-N
MW494.01 g/mol
LogP3.85
Rot. Bonds6

About N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide

N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide (PubChem CID 26346929) has the molecular formula C22H21ClFN3O3S2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
PubChem CID26346929
Molecular FormulaC22H21ClFN3O3S2
Molecular Weight494.01 g/mol
Exact Mass493.07
IUPAC NameN-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
SMILESCc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2
InChIInChI=1S/C22H21ClFN3O3S2/c1-14-19(12-26-32(29,30)22-3-2-8-31-22)18-6-7-27(13-16(18)11-25-14)21(28)9-15-4-5-17(24)10-20(15)23/h2-5,8,10-11,26H,6-7,9,12-13H2,1H3
InChIKeyFSQHKTYGGIXUAQ-UHFFFAOYSA-N
XLogP3.85
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-carboxamide
CID 25294645
N-[[7-(2-cyclopentylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
CID 42379499
N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 42171775
N-[[7-(2,3-dimethoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
CID 42167370
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
N-[[7-(4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]ethanesulfonamide
CID 42340499
N-[[7-(3-chloro-4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 42380963
N-[[3-methyl-7-[2-(2-methyl-1H-indol-3-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide
CID 56853616
N-[[7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1-phenylmethanesulfonamide
CID 26348763
N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]methanesulfonamide
CID 26282114
N-[[3-methyl-7-(3-methylsulfanylpropanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 42170957
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

Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 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) is N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide is Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2.
What is the InChIKey of N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is FSQHKTYGGIXUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S2/c1-14-19(12-26-32(29,30)22-3-2-8-31-22)18-6-7-27(13-16(18)11-25-14)21(28)9-15-4-5-17(24)10-20(15)23/h2-5,8,10-11,26H,6-7,9,12-13H2,1H3.
What are the key properties of N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide?
N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 494.01 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 26346929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).