(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide

C15H16N2O5S2 — CID 6036107

IUPAC(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide
SMILESCCCO/S(=N/S(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5S2/c1-2-12-22-23(15-11-7-6-10-14(15)17(18)19)16-24(20,21)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyZZULVVPCGFDUOQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.49
Rot. Bonds7

About (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide

(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide (PubChem CID 6036107) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide
PubChem CID6036107
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide
SMILESCCCO/S(=N/S(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5S2/c1-2-12-22-23(15-11-7-6-10-14(15)17(18)19)16-24(20,21)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyZZULVVPCGFDUOQ-UHFFFAOYSA-N
XLogP3.49
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.49
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

N-[[(1S)-2-chloro-1-ethoxyethyl]-(2-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 2368695
2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide
CID 20835496
(NZ)-N-[(2-chloro-1-ethoxyethyl)-(2-nitrophenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 6162296
(NZ)-N-[diethylamino-(2,4-dinitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
CID 10048108
N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
N-[dimethylamino-(4-nitrophenyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 5162998
N-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]benzenesulfonamide
CID 6284996
(NZ)-N-[(2,4-diethoxy-5-nitrophenyl)methylidene]benzenesulfonamide
CID 110518805
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
heptyl 2-nitrobenzenesulfonate
CID 19702404
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide?
The IUPAC name of (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide (CID 6036107) is (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide?
The canonical SMILES for (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide is CCCO/S(=N/S(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide?
The InChIKey is ZZULVVPCGFDUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-2-12-22-23(15-11-7-6-10-14(15)17(18)19)16-24(20,21)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide?
(NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide has a molecular weight of 368.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2-nitrophenyl)-propoxy-λ4-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 6036107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).