4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide

C20H19N3O5S — CID 4546481

IUPAC4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccccc1CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5S/c1-28-20-10-6-5-7-15(20)14-21-18-12-11-17(13-19(18)23(24)25)29(26,27)22-16-8-3-2-4-9-16/h2-13,21-22H,14H2,1H3
InChIKeyGPBRMKWMUGCBQH-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.02
Rot. Bonds8

About 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide

4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 4546481) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID4546481
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOc1ccccc1CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5S/c1-28-20-10-6-5-7-15(20)14-21-18-12-11-17(13-19(18)23(24)25)29(26,27)22-16-8-3-2-4-9-16/h2-13,21-22H,14H2,1H3
InChIKeyGPBRMKWMUGCBQH-UHFFFAOYSA-N
XLogP4.02
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
3-(2-hydroxyethylamino)-4-methoxy-N-phenylbenzenesulfonamide
CID 70612965
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide (CID 4546481) is 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide is COc1ccccc1CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is GPBRMKWMUGCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-28-20-10-6-5-7-15(20)14-21-18-12-11-17(13-19(18)23(24)25)29(26,27)22-16-8-3-2-4-9-16/h2-13,21-22H,14H2,1H3.
What are the key properties of 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 4546481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).