N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C18H15N3O5S — CID 135578522

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5S/c1-12-6-8-14(10-17(12)21(23)24)27(25,26)20-19-11-16-15-5-3-2-4-13(15)7-9-18(16)22/h2-11,20,22H,1H3/b19-11+
InChIKeyMCKHATMIKDNXEW-YBFXNURJSA-N
MW385.40 g/mol
LogP3.07
Rot. Bonds5

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135578522) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135578522
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5S/c1-12-6-8-14(10-17(12)21(23)24)27(25,26)20-19-11-16-15-5-3-2-4-13(15)7-9-18(16)22/h2-11,20,22H,1H3/b19-11+
InChIKeyMCKHATMIKDNXEW-YBFXNURJSA-N
XLogP3.07
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 ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135578522) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MCKHATMIKDNXEW-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-12-6-8-14(10-17(12)21(23)24)27(25,26)20-19-11-16-15-5-3-2-4-13(15)7-9-18(16)22/h2-11,20,22H,1H3/b19-11+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 385.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135578522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).