4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide

C18H22N2O5S — CID 55488148

IUPAC4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-14-9-10-17(13-18(14)20(21)22)26(23,24)19-11-6-12-25-15(2)16-7-4-3-5-8-16/h3-5,7-10,13,15,19H,6,11-12H2,1-2H3
InChIKeyHPDMPLOZPGWDLD-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.35
Rot. Bonds9

About 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide

4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide (PubChem CID 55488148) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide
PubChem CID55488148
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-14-9-10-17(13-18(14)20(21)22)26(23,24)19-11-6-12-25-15(2)16-7-4-3-5-8-16/h3-5,7-10,13,15,19H,6,11-12H2,1-2H3
InChIKeyHPDMPLOZPGWDLD-UHFFFAOYSA-N
XLogP3.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-(1-phenylethoxy)propyl]benzene-1,3-disulfonamide
CID 55697459
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 82715574
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide (CID 55488148) is 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCOC(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide?
The InChIKey is HPDMPLOZPGWDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-14-9-10-17(13-18(14)20(21)22)26(23,24)19-11-6-12-25-15(2)16-7-4-3-5-8-16/h3-5,7-10,13,15,19H,6,11-12H2,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide?
4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 55488148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).