N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide

C15H25N3O5S — CID 163402838

IUPACN-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCC(O)CNCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H25N3O5S/c1-3-10-17(11-9-14(19)12-16-4-2)24(22,23)15-7-5-13(6-8-15)18(20)21/h5-8,14,16,19H,3-4,9-12H2,1-2H3
InChIKeyKUYATBMUONKAPK-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.36
Rot. Bonds11

About N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide

N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide (PubChem CID 163402838) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide
PubChem CID163402838
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC NameN-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCC(O)CNCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H25N3O5S/c1-3-10-17(11-9-14(19)12-16-4-2)24(22,23)15-7-5-13(6-8-15)18(20)21/h5-8,14,16,19H,3-4,9-12H2,1-2H3
InChIKeyKUYATBMUONKAPK-UHFFFAOYSA-N
XLogP1.36
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
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 N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide 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

methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
N-[4-(dipropylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4929164
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(4-nitrophenyl)sulfonyl-propylamino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 25098724
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
CID 52561105
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide?
The IUPAC name of N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide (CID 163402838) is N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide is CCCN(CCC(O)CNCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide?
The InChIKey is KUYATBMUONKAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-3-10-17(11-9-14(19)12-16-4-2)24(22,23)15-7-5-13(6-8-15)18(20)21/h5-8,14,16,19H,3-4,9-12H2,1-2H3.
What are the key properties of N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide?
N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 1.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylamino)-3-hydroxybutyl]-4-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 163402838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).