N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide

C19H17N3O4S — CID 139071540

IUPACN-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C19H17N3O4S/c23-22(24)18-8-4-5-9-19(18)27(25,26)21(14-16-6-2-1-3-7-16)15-17-10-12-20-13-11-17/h1-13H,14-15H2
InChIKeyIIDNHORPHSHJAL-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.38
Rot. Bonds7

About N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide

N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 139071540) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID139071540
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C19H17N3O4S/c23-22(24)18-8-4-5-9-19(18)27(25,26)21(14-16-6-2-1-3-7-16)15-17-10-12-20-13-11-17/h1-13H,14-15H2
InChIKeyIIDNHORPHSHJAL-UHFFFAOYSA-N
XLogP3.38
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 714395
2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 4915935
2-nitro-N-(pyridin-3-yl)benzenesulfonamide
CID 2164527
3-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 3136220
5-Nitro-2-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 4024981
4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 4918227
3-nitro-N-[(E)-1-pyridin-3-ylethylideneamino]benzenesulfonamide
CID 9646180
1-({2-Nitrobenzylidene}amino)-4-[3-(1-piperidinylsulfonyl)-4-pyridinyl]piperazine
CID 6877635
2-Nitro-N-(4-{[(quinolin-4-ylmethyl)-amino]-methyl}-cyclohexylmethyl)-benzenesulfonamide
CID 21336495
2-Nitro-N-(3-pyridinylmethyl)benzenesulfonamide
CID 776895
2-{Benzyl[(2-nitrophenyl)thio]amino}pyridine
CID 800721
Benzene-1,4-disulfonic acid 1-amide 4-(phenethyl-pyridin-2-ylmethyl-amide)
CID 1176317

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 139071540) is N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccncc1.
What is the InChIKey of N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is IIDNHORPHSHJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-22(24)18-8-4-5-9-19(18)27(25,26)21(14-16-6-2-1-3-7-16)15-17-10-12-20-13-11-17/h1-13H,14-15H2.
What are the key properties of N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide?
N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 383.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 139071540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).