3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide

C16H21N3O4S2 — CID 86817072

IUPAC3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide
SMILESCC(C)C(C)NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccn2)c1
InChIInChI=1S/C16H21N3O4S2/c1-12(2)13(3)18-24(20,21)14-7-6-8-15(11-14)25(22,23)19-16-9-4-5-10-17-16/h4-13,18H,1-3H3,(H,17,19)
InChIKeyRBJBCMVBMGRLLE-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.21
Rot. Bonds7

About 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide

3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide (PubChem CID 86817072) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide
PubChem CID86817072
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide
SMILESCC(C)C(C)NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccn2)c1
InChIInChI=1S/C16H21N3O4S2/c1-12(2)13(3)18-24(20,21)14-7-6-8-15(11-14)25(22,23)19-16-9-4-5-10-17-16/h4-13,18H,1-3H3,(H,17,19)
InChIKeyRBJBCMVBMGRLLE-UHFFFAOYSA-N
XLogP2.21
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide with MolForge

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Related Compounds

3-fluoro-4-propan-2-yloxy-N-pyridin-2-ylbenzenesulfonamide
CID 110758249
3-(propan-2-ylsulfamoyl)-N-pyridin-2-ylbenzamide
CID 35035772
1-N-(3-methoxypropyl)-3-N-pyridin-2-ylbenzene-1,3-disulfonamide
CID 75510839
3-(propylaminomethyl)-N-pyridin-2-ylbenzenesulfonamide
CID 106082573
3,5-difluoro-N-pyridin-2-ylbenzenesulfonamide
CID 142789105
N-(3-methylbutan-2-yl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106029965
4-chloro-3-methoxy-N-pyridin-2-ylbenzenesulfonamide
CID 674105
2-chloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 71300028
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
1-N-(2-methylpropyl)-2-N-pyridin-2-ylbenzene-1,2-disulfonamide
CID 122150658
4-amino-N-pyridin-2-ylbenzenesulfonamide;hydrochloride
CID 68756822
N-methyl-3-[[3-(pyridin-2-ylsulfamoyl)benzoyl]amino]benzamide
CID 142738684

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide (CID 86817072) is 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide is CC(C)C(C)NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccn2)c1.
What is the InChIKey of 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide?
The InChIKey is RBJBCMVBMGRLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-12(2)13(3)18-24(20,21)14-7-6-8-15(11-14)25(22,23)19-16-9-4-5-10-17-16/h4-13,18H,1-3H3,(H,17,19).
What are the key properties of 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide?
3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide has a molecular weight of 383.50 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methylbutan-2-yl)-1-N-pyridin-2-ylbenzene-1,3-disulfonamide is sourced from PubChem (CID 86817072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).