3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide

C18H23N3O5S — CID 9110863

IUPAC3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
SMILESCC(C)OCCCNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-14(2)26-12-6-11-19-17-10-9-16(13-18(17)21(22)23)27(24,25)20-15-7-4-3-5-8-15/h3-5,7-10,13-14,19-20H,6,11-12H2,1-2H3
InChIKeyDMEUYYYLGUWZSO-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.62
Rot. Bonds10

About 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide

3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide (PubChem CID 9110863) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
PubChem CID9110863
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
SMILESCC(C)OCCCNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-14(2)26-12-6-11-19-17-10-9-16(13-18(17)21(22)23)27(24,25)20-15-7-4-3-5-8-15/h3-5,7-10,13-14,19-20H,6,11-12H2,1-2H3
InChIKeyDMEUYYYLGUWZSO-UHFFFAOYSA-N
XLogP3.62
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide 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-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4780898
1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
CID 24761455
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide?
The IUPAC name of 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide (CID 9110863) is 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide is CC(C)OCCCNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide?
The InChIKey is DMEUYYYLGUWZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-14(2)26-12-6-11-19-17-10-9-16(13-18(17)21(22)23)27(24,25)20-15-7-4-3-5-8-15/h3-5,7-10,13-14,19-20H,6,11-12H2,1-2H3.
What are the key properties of 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide?
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide is sourced from PubChem (CID 9110863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).