4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide

C21H28N4O4S — CID 53161464

IUPAC4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)N3CCCN(C)CC3)c2=O)cc1
InChIInChI=1S/C21H28N4O4S/c1-16-5-8-18(9-6-16)30(28,29)22-19-10-7-17(2)25(21(19)27)15-20(26)24-12-4-11-23(3)13-14-24/h5-10,22H,4,11-15H2,1-3H3
InChIKeyDNKMNSMQVNIQEH-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.43
Rot. Bonds5

About 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide

4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide (PubChem CID 53161464) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide
PubChem CID53161464
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)N3CCCN(C)CC3)c2=O)cc1
InChIInChI=1S/C21H28N4O4S/c1-16-5-8-18(9-6-16)30(28,29)22-19-10-7-17(2)25(21(19)27)15-20(26)24-12-4-11-23(3)13-14-24/h5-10,22H,4,11-15H2,1-3H3
InChIKeyDNKMNSMQVNIQEH-UHFFFAOYSA-N
XLogP1.43
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide (CID 53161464) is 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)N3CCCN(C)CC3)c2=O)cc1.
What is the InChIKey of 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide?
The InChIKey is DNKMNSMQVNIQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-16-5-8-18(9-6-16)30(28,29)22-19-10-7-17(2)25(21(19)27)15-20(26)24-12-4-11-23(3)13-14-24/h5-10,22H,4,11-15H2,1-3H3.
What are the key properties of 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide?
4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide has a molecular weight of 432.55 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 53161464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).