N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide

C13H21N3O4S — CID 62148960

IUPACN-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-5-8-14-11-7-6-10(16(17)18)9-12(11)21(19,20)15-13(2,3)4/h6-7,9,14-15H,5,8H2,1-4H3
InChIKeyPYIAHJVMRQRNNX-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.49
Rot. Bonds6

About N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide

N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide (PubChem CID 62148960) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
PubChem CID62148960
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C13H21N3O4S/c1-5-8-14-11-7-6-10(16(17)18)9-12(11)21(19,20)15-13(2,3)4/h6-7,9,14-15H,5,8H2,1-4H3
InChIKeyPYIAHJVMRQRNNX-UHFFFAOYSA-N
XLogP2.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.49
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'}

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Related Compounds

2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62415030
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide
CID 30868360
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62149857
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
CID 62188275

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide?
The IUPAC name of N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide (CID 62148960) is N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide is CCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide?
The InChIKey is PYIAHJVMRQRNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-8-14-11-7-6-10(16(17)18)9-12(11)21(19,20)15-13(2,3)4/h6-7,9,14-15H,5,8H2,1-4H3.
What are the key properties of N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide?
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide is sourced from PubChem (CID 62148960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).