N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C19H19N5O5S — CID 42995019

IUPACN-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccn1C
InChIInChI=1S/C19H19N5O5S/c1-23-11-5-6-15(23)13-20-21-17-10-9-14(24(25)26)12-19(17)30(27,28)22-16-7-3-4-8-18(16)29-2/h3-13,21-22H,1-2H3/b20-13+
InChIKeyQUSILJCDEFZVBZ-DEDYPNTBSA-N
MW429.46 g/mol
LogP3.19
Rot. Bonds8

About N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 42995019) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID42995019
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccn1C
InChIInChI=1S/C19H19N5O5S/c1-23-11-5-6-15(23)13-20-21-17-10-9-14(24(25)26)12-19(17)30(27,28)22-16-7-3-4-8-18(16)29-2/h3-13,21-22H,1-2H3/b20-13+
InChIKeyQUSILJCDEFZVBZ-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

2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 42995023
N-(2-methoxyphenyl)-5-nitro-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6044101
N-[4-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 6511098
2-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3338103
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998
N-(2-methoxyphenyl)-5-nitro-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 3373786
methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6115600
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 42995019) is N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccn1C.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is QUSILJCDEFZVBZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-23-11-5-6-15(23)13-20-21-17-10-9-14(24(25)26)12-19(17)30(27,28)22-16-7-3-4-8-18(16)29-2/h3-13,21-22H,1-2H3/b20-13+.
What are the key properties of N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-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)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 42995019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).