N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide

C18H30N2O5S — CID 3440152

IUPACN-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H30N2O5S/c1-3-5-9-16(4-2)14-25-13-8-12-19-26(23,24)15-17-10-6-7-11-18(17)20(21)22/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3
InChIKeyIKBHBVLXTBZMJU-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.64
Rot. Bonds14

About N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide

N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 3440152) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID3440152
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC NameN-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H30N2O5S/c1-3-5-9-16(4-2)14-25-13-8-12-19-26(23,24)15-17-10-6-7-11-18(17)20(21)22/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3
InChIKeyIKBHBVLXTBZMJU-UHFFFAOYSA-N
XLogP3.64
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.64
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'}

Analyze N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide 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

N-[3-(2-ethylhexoxy)propyl]-4-methoxybenzenesulfonamide
CID 3432090
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
CID 3722242
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
N-(2-methylpropoxy)-1-(2-nitrophenyl)methanesulfonamide
CID 82715134
2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
CID 3812613
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide (CID 3440152) is N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide is CCCCC(CC)COCCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is IKBHBVLXTBZMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-3-5-9-16(4-2)14-25-13-8-12-19-26(23,24)15-17-10-6-7-11-18(17)20(21)22/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3.
What are the key properties of N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide?
N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 386.51 g/mol, XLogP of 3.64, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 3440152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).