N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide

C13H21N3O4S — CID 60634187

IUPACN,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC
InChIInChI=1S/C13H21N3O4S/c1-4-9-14-12-8-7-11(16(17)18)10-13(12)21(19,20)15(5-2)6-3/h7-8,10,14H,4-6,9H2,1-3H3
InChIKeyPYHHHRFROJCJLY-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.45
Rot. Bonds8

About N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide

N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide (PubChem CID 60634187) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
PubChem CID60634187
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC
InChIInChI=1S/C13H21N3O4S/c1-4-9-14-12-8-7-11(16(17)18)10-13(12)21(19,20)15(5-2)6-3/h7-8,10,14H,4-6,9H2,1-3H3
InChIKeyPYHHHRFROJCJLY-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
N,N-diethyl-2-[2-(3-methylbutan-2-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 3265432
N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62415030
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9060854
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide?
The IUPAC name of N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide (CID 60634187) is N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide is CCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide?
The InChIKey is PYHHHRFROJCJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-9-14-12-8-7-11(16(17)18)10-13(12)21(19,20)15(5-2)6-3/h7-8,10,14H,4-6,9H2,1-3H3.
What are the key properties of N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide?
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide is sourced from PubChem (CID 60634187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).