N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide

C17H22N4O4S — CID 9183425

IUPACN,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4S/c1-4-20(5-2)26(24,25)15-8-9-16(17(11-15)21(22)23)19(3)13-14-7-6-10-18-12-14/h6-12H,4-5,13H2,1-3H3
InChIKeyDGYVCJBGJSDQQI-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.66
Rot. Bonds8

About N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide (PubChem CID 9183425) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
PubChem CID9183425
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4S/c1-4-20(5-2)26(24,25)15-8-9-16(17(11-15)21(22)23)19(3)13-14-7-6-10-18-12-14/h6-12H,4-5,13H2,1-3H3
InChIKeyDGYVCJBGJSDQQI-UHFFFAOYSA-N
XLogP2.66
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 9183640
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9113790
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 107080346
N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 78831632
N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86825261
N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86984238
N-ethyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 174517903
2-[4-(diethylsulfamoyl)-N-methyl-2-nitroanilino]-N-propylacetamide
CID 9184627
N-ethyl-N-[methyl(pyridin-3-ylmethyl)sulfamoyl]ethanamine
CID 86916823
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide (CID 9183425) is N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is DGYVCJBGJSDQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-20(5-2)26(24,25)15-8-9-16(17(11-15)21(22)23)19(3)13-14-7-6-10-18-12-14/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9183425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).