N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide

C20H29N3O4S — CID 167131780

IUPACN-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C20H29N3O4S/c1-15-12-17(14-23(4)20(15)24)16-8-9-19(18(13-16)27-5)28(25,26)21-10-6-7-11-22(2)3/h8-9,12-14,21H,6-7,10-11H2,1-5H3
InChIKeyBXAPDONGZVQOMF-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.99
Rot. Bonds9

About N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide

N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide (PubChem CID 167131780) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide
PubChem CID167131780
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C20H29N3O4S/c1-15-12-17(14-23(4)20(15)24)16-8-9-19(18(13-16)27-5)28(25,26)21-10-6-7-11-22(2)3/h8-9,12-14,21H,6-7,10-11H2,1-5H3
InChIKeyBXAPDONGZVQOMF-UHFFFAOYSA-N
XLogP1.99
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 134258555
5-chloro-N-[3-(dimethylamino)propyl]-2-methoxy-4-methylbenzenesulfonamide
CID 110757907
N-[4-(diethylamino)butyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110440475
N-[2-(dimethylamino)ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 95969876
6-(1,5-dimethyl-6-oxo-3-pyridinyl)-N-hexylimidazo[1,2-a]pyridine-3-sulfonamide
CID 145297532
4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
CID 81438619
N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106051733
chlorocyclobutane;5-(4-ethyl-3-methoxyphenyl)-1,3-dimethylpyridin-2-one
CID 145148149
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
4-amino-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzenesulfonamide;hydrochloride
CID 3046709
5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
CID 167131888
4-amino-N-[3-(diethylamino)propyl]-2-methoxybenzenesulfonamide
CID 3046698

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide (CID 167131780) is N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide is COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1S(=O)(=O)NCCCCN(C)C.
What is the InChIKey of N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
The InChIKey is BXAPDONGZVQOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-15-12-17(14-23(4)20(15)24)16-8-9-19(18(13-16)27-5)28(25,26)21-10-6-7-11-22(2)3/h8-9,12-14,21H,6-7,10-11H2,1-5H3.
What are the key properties of N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide has a molecular weight of 407.54 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 167131780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).