3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide

C16H18N2O6S — CID 70417045

IUPAC3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide
SMILESCOc1ccc(-c2c(OC(C)C)ccc(S(N)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O6S/c1-10(2)24-13-8-9-14(25(17,21)22)16(18(19)20)15(13)11-4-6-12(23-3)7-5-11/h4-10H,1-3H3,(H2,17,21,22)
InChIKeyITOVPJUCXZICKM-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.70
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide

3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide (PubChem CID 70417045) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide
PubChem CID70417045
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide
SMILESCOc1ccc(-c2c(OC(C)C)ccc(S(N)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O6S/c1-10(2)24-13-8-9-14(25(17,21)22)16(18(19)20)15(13)11-4-6-12(23-3)7-5-11/h4-10H,1-3H3,(H2,17,21,22)
InChIKeyITOVPJUCXZICKM-UHFFFAOYSA-N
XLogP2.70
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.70
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'}

Analyze 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-propan-2-yloxybenzenesulfonamide
CID 69224497
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
4-(4-methoxyphenyl)-1-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519661
(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide
CID 9309369
4-methoxy-2-(4-methoxyphenyl)-3-nitro-1H-pyrrole
CID 66524556
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine
CID 67404437
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
potassium;hydride;4-methoxybenzenesulfonamide
CID 173359933
3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
CID 10977736
(3,6-dimethoxy-2-nitrophenyl)methylidenehydrazine
CID 168531252

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide (CID 70417045) is 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide is COc1ccc(-c2c(OC(C)C)ccc(S(N)(=O)=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is ITOVPJUCXZICKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-10(2)24-13-8-9-14(25(17,21)22)16(18(19)20)15(13)11-4-6-12(23-3)7-5-11/h4-10H,1-3H3,(H2,17,21,22).
What are the key properties of 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide?
3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-nitro-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 70417045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).