2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

C20H22N2O7S — CID 100541333

IUPAC2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C20H22N2O7S/c1-14-6-7-16(22(25)26)12-19(14)30(27,28)21(13-20(23)24)15-8-10-18(11-9-15)29-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H,23,24)
InChIKeyYCZQFYQTJDCUQC-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.50
Rot. Bonds8

About 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100541333) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100541333
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C20H22N2O7S/c1-14-6-7-16(22(25)26)12-19(14)30(27,28)21(13-20(23)24)15-8-10-18(11-9-15)29-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H,23,24)
InChIKeyYCZQFYQTJDCUQC-UHFFFAOYSA-N
XLogP3.50
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.50
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-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-4-cyclopentyloxyanilino)acetic acid
CID 100515066
N-(4-cyclopentyloxyphenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896585
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 100540982
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (CID 100541333) is 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is YCZQFYQTJDCUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-14-6-7-16(22(25)26)12-19(14)30(27,28)21(13-20(23)24)15-8-10-18(11-9-15)29-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H,23,24).
What are the key properties of 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 434.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100541333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).