N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide

C21H27N3O4S — CID 53161482

IUPACN-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)N3CCCCCC3)c2=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-16-7-10-18(11-8-16)29(27,28)22-19-12-9-17(2)24(21(19)26)15-20(25)23-13-5-3-4-6-14-23/h7-12,22H,3-6,13-15H2,1-2H3
InChIKeyNWRDVEOPBYGQDF-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.67
Rot. Bonds5

About N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 53161482) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide
PubChem CID53161482
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)N3CCCCCC3)c2=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-16-7-10-18(11-8-16)29(27,28)22-19-12-9-17(2)24(21(19)26)15-20(25)23-13-5-3-4-6-14-23/h7-12,22H,3-6,13-15H2,1-2H3
InChIKeyNWRDVEOPBYGQDF-UHFFFAOYSA-N
XLogP2.67
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-4-methylbenzenesulfonamide
CID 934541
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-azepan-1-ylacetamide
CID 2500491
4-Methyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 751041
N-(1-Benzyl-5-methyl-2-oxo-1,2-dihydro-pyridin-3-yl)-4-methyl-benzenesulfonamide
CID 3231708
N-[1-(4-Fluoro-benzyl)-5-methyl-2-oxo-1,2-dihydro-pyridin-3-yl]-4-methyl-benzenesulfonamide
CID 3231716
N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 770959
2-methyl-1,1-dioxo-N-propyl-1lambda6,2-benzothiazine-3-carboxamide
CID 46870656
N-(4-Amino-cyclohexylmethyl)-2-[6-methyl-2-oxo-3-(toluene-4-sulfonylamino)-2H-pyridin-1-yl]-acetamide
CID 44283808
N-(1-Carbamimidoyl-piperidin-4-ylmethyl)-2-[6-methyl-2-oxo-3-(toluene-4-sulfonylamino)-2H-pyridin-1-yl]-acetamide
CID 44283936
N-[(3-Fluorophenyl)methyl]-2-[6-methyl-3-(4-methylbenzenesulfonamido)-2-oxo-1,2-dihydropyridin-1-YL]acetamide
CID 53161460
(E)-N-cyclohexyl-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 2344304
N-(1-butyl-5,6-dimethyl-2-oxo-3-pyridinyl)benzenesulfonamide
CID 71660102

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide (CID 53161482) is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)N3CCCCCC3)c2=O)cc1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
The InChIKey is NWRDVEOPBYGQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-7-10-18(11-8-16)29(27,28)22-19-12-9-17(2)24(21(19)26)15-20(25)23-13-5-3-4-6-14-23/h7-12,22H,3-6,13-15H2,1-2H3.
What are the key properties of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53161482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).