2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide

C13H21N3O4S — CID 62149857

IUPAC2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(CC)CC
InChIInChI=1S/C13H21N3O4S/c1-4-10(5-2)15-21(19,20)13-9-11(16(17)18)7-8-12(13)14-6-3/h7-10,14-15H,4-6H2,1-3H3
InChIKeySMYVULZONFBGGL-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.49
Rot. Bonds8

About 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide

2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 62149857) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
PubChem CID62149857
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(CC)CC
InChIInChI=1S/C13H21N3O4S/c1-4-10(5-2)15-21(19,20)13-9-11(16(17)18)7-8-12(13)14-6-3/h7-10,14-15H,4-6H2,1-3H3
InChIKeySMYVULZONFBGGL-UHFFFAOYSA-N
XLogP2.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
2-hydrazinyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 43325303
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62147833
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide (CID 62149857) is 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide is CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(CC)CC.
What is the InChIKey of 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is SMYVULZONFBGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-10(5-2)15-21(19,20)13-9-11(16(17)18)7-8-12(13)14-6-3/h7-10,14-15H,4-6H2,1-3H3.
What are the key properties of 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide?
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 62149857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).