2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide

C12H17N3O4S2 — CID 80584147

IUPAC2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1CCCS1
InChIInChI=1S/C12H17N3O4S2/c1-13-11-5-4-9(15(16)17)7-12(11)21(18,19)14-8-10-3-2-6-20-10/h4-5,7,10,13-14H,2-3,6,8H2,1H3
InChIKeyVOVJDGODFMRECV-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.81
Rot. Bonds6

About 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide

2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide (PubChem CID 80584147) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
PubChem CID80584147
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1CCCS1
InChIInChI=1S/C12H17N3O4S2/c1-13-11-5-4-9(15(16)17)7-12(11)21(18,19)14-8-10-3-2-6-20-10/h4-5,7,10,13-14H,2-3,6,8H2,1H3
InChIKeyVOVJDGODFMRECV-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'}

Analyze 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227659
N-(cyclopropylmethyl)-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43325324
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
5-fluoro-2-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071622
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide (CID 80584147) is 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1CCCS1.
What is the InChIKey of 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is VOVJDGODFMRECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-13-11-5-4-9(15(16)17)7-12(11)21(18,19)14-8-10-3-2-6-20-10/h4-5,7,10,13-14H,2-3,6,8H2,1H3.
What are the key properties of 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)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 2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80584147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).