3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide

C13H21ClN2O3S — CID 106080650

IUPAC3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC(C)(C)COC)cc1Cl
InChIInChI=1S/C13H21ClN2O3S/c1-13(2,9-19-4)16-20(17,18)11-6-5-10(8-15-3)12(14)7-11/h5-7,15-16H,8-9H2,1-4H3
InChIKeyZOGMEZDLEQAFIQ-UHFFFAOYSA-N
MW320.84 g/mol
LogP1.76
Rot. Bonds7

About 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide

3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 106080650) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
PubChem CID106080650
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC(C)(C)COC)cc1Cl
InChIInChI=1S/C13H21ClN2O3S/c1-13(2,9-19-4)16-20(17,18)11-6-5-10(8-15-3)12(14)7-11/h5-7,15-16H,8-9H2,1-4H3
InChIKeyZOGMEZDLEQAFIQ-UHFFFAOYSA-N
XLogP1.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031458
4-fluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106080738
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-(ethylaminomethyl)-N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 106080626
3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide
CID 106096174
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
3-chloro-N-(4-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106060808
N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 786529
3-chloro-N-(2-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106061900
methyl 2-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]phenyl]acetate
CID 115625371
1-ethyl-N-(1-methoxy-2-methylpropan-2-yl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106080742

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide (CID 106080650) is 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NC(C)(C)COC)cc1Cl.
What is the InChIKey of 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is ZOGMEZDLEQAFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-13(2,9-19-4)16-20(17,18)11-6-5-10(8-15-3)12(14)7-11/h5-7,15-16H,8-9H2,1-4H3.
What are the key properties of 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 320.84 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106080650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).