2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid

C15H14N2O7S — CID 100525847

IUPAC2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O7S/c1-24-13-6-2-11(3-7-13)16(10-15(18)19)25(22,23)14-8-4-12(5-9-14)17(20)21/h2-9H,10H2,1H3,(H,18,19)
InChIKeyHBQOGDZCYNXODZ-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.88
Rot. Bonds7

About 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid

2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100525847) has the molecular formula C15H14N2O7S and a molecular weight of 366.35 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100525847
Molecular FormulaC15H14N2O7S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC Name2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O7S/c1-24-13-6-2-11(3-7-13)16(10-15(18)19)25(22,23)14-8-4-12(5-9-14)17(20)21/h2-9H,10H2,1H3,(H,18,19)
InChIKeyHBQOGDZCYNXODZ-UHFFFAOYSA-N
XLogP1.88
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100528892
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43880719
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690985
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132746250
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054244
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6065445
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid (CID 100525847) is 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid is COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is HBQOGDZCYNXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O7S/c1-24-13-6-2-11(3-7-13)16(10-15(18)19)25(22,23)14-8-4-12(5-9-14)17(20)21/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 366.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100525847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).