N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide

C13H19N3O4S — CID 62147833

IUPACN-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C1CC1
InChIInChI=1S/C13H19N3O4S/c1-3-14-12-8-11(16(17)18)6-7-13(12)21(19,20)15-9(2)10-4-5-10/h6-10,14-15H,3-5H2,1-2H3
InChIKeyPYGISPSWUIUZMT-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.10
Rot. Bonds7

About N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide

N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide (PubChem CID 62147833) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
PubChem CID62147833
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C1CC1
InChIInChI=1S/C13H19N3O4S/c1-3-14-12-8-11(16(17)18)6-7-13(12)21(19,20)15-9(2)10-4-5-10/h6-10,14-15H,3-5H2,1-2H3
InChIKeyPYGISPSWUIUZMT-UHFFFAOYSA-N
XLogP2.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.10
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

N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62149857
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
4-amino-N-(1-cyclopropylethyl)-3-nitrobenzenesulfonamide
CID 43533666
2-hydrazinyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 43325303
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970420
2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
N-(2-amino-1-cyclopropylethyl)-2-chloro-4-nitrobenzenesulfonamide
CID 65188609

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide (CID 62147833) is N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide is CCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C1CC1.
What is the InChIKey of N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
The InChIKey is PYGISPSWUIUZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-14-12-8-11(16(17)18)6-7-13(12)21(19,20)15-9(2)10-4-5-10/h6-10,14-15H,3-5H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide?
N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62147833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).