2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide

C13H22N2O4S2 — CID 62198995

IUPAC2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
SMILESCCCCC(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C13H22N2O4S2/c1-4-5-6-10(2)15-21(18,19)13-9-11(20(3,16)17)7-8-12(13)14/h7-10,15H,4-6,14H2,1-3H3
InChIKeyPEXFOQHSLGQPJV-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.53
Rot. Bonds7

About 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide

2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide (PubChem CID 62198995) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
PubChem CID62198995
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
SMILESCCCCC(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C13H22N2O4S2/c1-4-5-6-10(2)15-21(18,19)13-9-11(20(3,16)17)7-8-12(13)14/h7-10,15H,4-6,14H2,1-3H3
InChIKeyPEXFOQHSLGQPJV-UHFFFAOYSA-N
XLogP1.53
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 62196910
2-amino-N-(1-cyclopropylpropan-2-yl)-5-methylsulfonylbenzenesulfonamide
CID 63994997
2-amino-5-chloro-N-octan-2-ylbenzenesulfonamide
CID 63402410
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
3-amino-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 55050396
4-amino-N-hexan-2-ylnaphthalene-1-sulfonamide
CID 115944465
2-amino-5-chloro-N-pentan-2-ylbenzenesulfonamide
CID 54888470
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
CID 79889741
4-(ethylamino)-N-hexan-2-ylbenzenesulfonamide
CID 62200099
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide (CID 62198995) is 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide is CCCCC(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N.
What is the InChIKey of 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is PEXFOQHSLGQPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-4-5-6-10(2)15-21(18,19)13-9-11(20(3,16)17)7-8-12(13)14/h7-10,15H,4-6,14H2,1-3H3.
What are the key properties of 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide?
2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 334.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 62198995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).