3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide

C12H17N3O4S2 — CID 103064603

IUPAC3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCNc1cccc(S(=O)(=O)NC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S2/c1-2-13-10-4-3-5-11(12(10)15(16)17)21(18,19)14-9-6-7-20-8-9/h3-5,9,13-14H,2,6-8H2,1H3
InChIKeyTXWMEZUXWZZNRZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.81
Rot. Bonds6

About 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide

3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 103064603) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID103064603
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCNc1cccc(S(=O)(=O)NC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S2/c1-2-13-10-4-3-5-11(12(10)15(16)17)21(18,19)14-9-6-7-20-8-9/h3-5,9,13-14H,2,6-8H2,1H3
InChIKeyTXWMEZUXWZZNRZ-UHFFFAOYSA-N
XLogP1.81
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide (CID 103064603) is 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide is CCNc1cccc(S(=O)(=O)NC2CCSC2)c1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is TXWMEZUXWZZNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-2-13-10-4-3-5-11(12(10)15(16)17)21(18,19)14-9-6-7-20-8-9/h3-5,9,13-14H,2,6-8H2,1H3.
What are the key properties of 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide?
3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 331.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-nitro-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103064603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).