N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C19H19N5O5S — CID 42995023

IUPACN-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O5S/c1-23-11-5-6-14(23)13-20-21-16-10-9-15(12-18(16)24(25)26)30(27,28)22-17-7-3-4-8-19(17)29-2/h3-13,21-22H,1-2H3/b20-13+
InChIKeyLFIJFWZJBFMJEL-DEDYPNTBSA-N
MW429.46 g/mol
LogP3.19
Rot. Bonds8

About N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 42995023) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID42995023
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O5S/c1-23-11-5-6-14(23)13-20-21-16-10-9-15(12-18(16)24(25)26)30(27,28)22-17-7-3-4-8-19(17)29-2/h3-13,21-22H,1-2H3/b20-13+
InChIKeyLFIJFWZJBFMJEL-DEDYPNTBSA-N
XLogP3.19
TPSA127.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42995019
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
4-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6010511
4-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6281117
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 16959853
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135683885
N-(2-methoxyphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3393446
4-[(2Z)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6279235
N-(2-methoxyphenyl)-4-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135851258

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 42995023) is N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is LFIJFWZJBFMJEL-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-23-11-5-6-14(23)13-20-21-16-10-9-15(12-18(16)24(25)26)30(27,28)22-17-7-3-4-8-19(17)29-2/h3-13,21-22H,1-2H3/b20-13+.
What are the key properties of N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 429.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42995023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).