N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide

C13H21N3O4S — CID 62199906

IUPACN-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCCCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O4S/c1-4-5-6-10(2)15-21(19,20)13-9-11(16(17)18)7-8-12(13)14-3/h7-10,14-15H,4-6H2,1-3H3
InChIKeySMGSFTVRFFOEFU-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.49
Rot. Bonds8

About N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide

N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide (PubChem CID 62199906) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
PubChem CID62199906
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCCCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O4S/c1-4-5-6-10(2)15-21(19,20)13-9-11(16(17)18)7-8-12(13)14-3/h7-10,14-15H,4-6H2,1-3H3
InChIKeySMGSFTVRFFOEFU-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 ≤ 500315.39
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'}

Analyze N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide 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
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N-(1-methoxypropan-2-yl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62163370
N-[1-(dimethylamino)propan-2-yl]-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 82939806
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62149857
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide (CID 62199906) is N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide is CCCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide?
The InChIKey is SMGSFTVRFFOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-5-6-10(2)15-21(19,20)13-9-11(16(17)18)7-8-12(13)14-3/h7-10,14-15H,4-6H2,1-3H3.
What are the key properties of N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide?
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide has a molecular weight of 315.39 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 N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62199906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).