N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide

C18H15N3O5S — CID 135647855

IUPACN-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIInChI=1S/C18H15N3O5S/c1-12(16-10-9-13-5-2-3-8-17(13)18(16)22)19-20-27(25,26)15-7-4-6-14(11-15)21(23)24/h2-11,20,22H,1H3/b19-12-
InChIKeyOTRWFVJWMNHJSJ-UNOMPAQXSA-N
MW385.40 g/mol
LogP3.16
Rot. Bonds5

About N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide

N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 135647855) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide
PubChem CID135647855
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameN-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIInChI=1S/C18H15N3O5S/c1-12(16-10-9-13-5-2-3-8-17(13)18(16)22)19-20-27(25,26)15-7-4-6-14(11-15)21(23)24/h2-11,20,22H,1H3/b19-12-
InChIKeyOTRWFVJWMNHJSJ-UNOMPAQXSA-N
XLogP3.16
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-3-nitrobenzenesulfonamide
CID 25074166
N-(2-chlorophenyl)-2-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135685159
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-nitrobenzenesulfonamide
CID 137227565
N-[(E)-[(4-hydroxyphenyl)-phenylmethylidene]amino]-3-nitrobenzenesulfonamide
CID 155511469
Benzenesulfonyl fluoride, 2-[2-(4-hydroxy-3-methyl-1-naphthalenyl)diazenyl]-5-nitro-
CID 136661101
[[2,2,2-Trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
CID 143598272
1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol
CID 135443631
Benzenesulfonamide, N-(4-hydroxy-1-naphthalenyl)-3-nitro-
CID 2862809
[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
CID 172943199
4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135716409
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-4-methyl-3-nitrobenzenesulfonohydrazide
CID 135578522
Benzenesulfonamide, 2-[-2-(4-hydroxy-3-methyl-1-naphthalenyl)diazenyl]-5-nitro-
CID 136663406

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide (CID 135647855) is N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide is C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O.
What is the InChIKey of N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is OTRWFVJWMNHJSJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-12(16-10-9-13-5-2-3-8-17(13)18(16)22)19-20-27(25,26)15-7-4-6-14(11-15)21(23)24/h2-11,20,22H,1H3/b19-12-.
What are the key properties of N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide?
N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 385.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135647855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).