2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide

C19H18N4O4S — CID 133414638

IUPAC2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide
SMILESCc1cccc(C(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c2ccccn2)c1
InChIInChI=1S/C19H18N4O4S/c1-13-5-4-6-14(11-13)19(17-7-2-3-10-21-17)22-16-9-8-15(23(24)25)12-18(16)28(20,26)27/h2-12,19,22H,1H3,(H2,20,26,27)
InChIKeyVLUGZFGZUQWCBA-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.15
Rot. Bonds6

About 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide

2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide (PubChem CID 133414638) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide
PubChem CID133414638
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide
SMILESCc1cccc(C(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c2ccccn2)c1
InChIInChI=1S/C19H18N4O4S/c1-13-5-4-6-14(11-13)19(17-7-2-3-10-21-17)22-16-9-8-15(23(24)25)12-18(16)28(20,26)27/h2-12,19,22H,1H3,(H2,20,26,27)
InChIKeyVLUGZFGZUQWCBA-UHFFFAOYSA-N
XLogP3.15
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
CID 133414684
3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
CID 133414774
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitropyridine-3-carboxamide
CID 133414724
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine
CID 133364023
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043
2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667
3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 110724474
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methyl-5-nitropyridin-2-amine
CID 133364013
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
N-[(3-methylphenyl)-pyridin-2-ylmethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133414669
2,2-dimethyl-N-[(R)-(3-methylphenyl)-pyridin-2-ylmethyl]morpholine-4-carboxamide
CID 97330861

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide (CID 133414638) is 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide is Cc1cccc(C(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c2ccccn2)c1.
What is the InChIKey of 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide?
The InChIKey is VLUGZFGZUQWCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-13-5-4-6-14(11-13)19(17-7-2-3-10-21-17)22-16-9-8-15(23(24)25)12-18(16)28(20,26)27/h2-12,19,22H,1H3,(H2,20,26,27).
What are the key properties of 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide?
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133414638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).