2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide

C10H11ClN2O5S — CID 113369576

IUPAC2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1OC/C=C/Cl
InChIInChI=1S/C10H11ClN2O5S/c1-7-5-8(13(14)15)6-9(19(12,16)17)10(7)18-4-2-3-11/h2-3,5-6H,4H2,1H3,(H2,12,16,17)/b3-2+
InChIKeyPCEBIKSIMBIQIC-NSCUHMNNSA-N
MW306.73 g/mol
LogP1.68
Rot. Bonds5

About 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide

2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 113369576) has the molecular formula C10H11ClN2O5S and a molecular weight of 306.73 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
PubChem CID113369576
Molecular FormulaC10H11ClN2O5S
Molecular Weight306.73 g/mol
Exact Mass306.01
IUPAC Name2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1OC/C=C/Cl
InChIInChI=1S/C10H11ClN2O5S/c1-7-5-8(13(14)15)6-9(19(12,16)17)10(7)18-4-2-3-11/h2-3,5-6H,4H2,1H3,(H2,12,16,17)/b3-2+
InChIKeyPCEBIKSIMBIQIC-NSCUHMNNSA-N
XLogP1.68
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide 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

3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
CID 82915272
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide
CID 107896275
4-[(E)-3-chloroprop-2-enoxy]-2-methylbenzenesulfonamide
CID 82914363
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805812
3,5-dibromo-4-[(E)-3-chloroprop-2-enoxy]benzenesulfonamide
CID 82915114
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide (CID 113369576) is 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1OC/C=C/Cl.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is PCEBIKSIMBIQIC-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11ClN2O5S/c1-7-5-8(13(14)15)6-9(19(12,16)17)10(7)18-4-2-3-11/h2-3,5-6H,4H2,1H3,(H2,12,16,17)/b3-2+.
What are the key properties of 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide?
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 306.73 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 113369576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).