N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide

C18H23N3O4S — CID 119976062

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESCC(C)c1ccc(C(N)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H23N3O4S/c1-13(2)15-5-7-16(8-6-15)18(19)11-20-26(24,25)12-14-3-9-17(10-4-14)21(22)23/h3-10,13,18,20H,11-12,19H2,1-2H3
InChIKeyBDTNRIXIKIAORX-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.84
Rot. Bonds8

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 119976062) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID119976062
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESCC(C)c1ccc(C(N)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H23N3O4S/c1-13(2)15-5-7-16(8-6-15)18(19)11-20-26(24,25)12-14-3-9-17(10-4-14)21(22)23/h3-10,13,18,20H,11-12,19H2,1-2H3
InChIKeyBDTNRIXIKIAORX-UHFFFAOYSA-N
XLogP2.84
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
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 N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-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-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]methanesulfonamide
CID 75431092
N-ethyl-1-(4-propan-2-ylphenyl)methanesulfonamide
CID 145265595
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-cyclopropylmethanesulfonamide
CID 119998764
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119975996
methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
CID 119976076

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide (CID 119976062) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide is CC(C)c1ccc(C(N)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is BDTNRIXIKIAORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13(2)15-5-7-16(8-6-15)18(19)11-20-26(24,25)12-14-3-9-17(10-4-14)21(22)23/h3-10,13,18,20H,11-12,19H2,1-2H3.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 119976062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).