4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide

C19H18N4O4S — CID 9183438

IUPAC4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCN(Cc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4S/c1-22(14-15-6-5-11-20-13-15)18-10-9-17(12-19(18)23(24)25)28(26,27)21-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3
InChIKeyRCOOCVRIKWAFOA-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.43
Rot. Bonds7

About 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide

4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 9183438) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID9183438
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCN(Cc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4S/c1-22(14-15-6-5-11-20-13-15)18-10-9-17(12-19(18)23(24)25)28(26,27)21-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3
InChIKeyRCOOCVRIKWAFOA-UHFFFAOYSA-N
XLogP3.43
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282102
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 9183640
N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 78831632
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 133271804
4-hydroxy-3-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 43217817
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 107080346
3-(benzenesulfonamido)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86976169
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide (CID 9183438) is 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide is CN(Cc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is RCOOCVRIKWAFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-22(14-15-6-5-11-20-13-15)18-10-9-17(12-19(18)23(24)25)28(26,27)21-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3.
What are the key properties of 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 9183438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).