3-[(pentan-3-ylamino)methyl]benzenesulfonamide

C12H20N2O2S — CID 54927067

IUPAC3-[(pentan-3-ylamino)methyl]benzenesulfonamide
SMILESCCC(CC)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O2S/c1-3-11(4-2)14-9-10-6-5-7-12(8-10)17(13,15)16/h5-8,11,14H,3-4,9H2,1-2H3,(H2,13,15,16)
InChIKeyOIUWDKHSKVNWJQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.61
Rot. Bonds6

About 3-[(pentan-3-ylamino)methyl]benzenesulfonamide

3-[(pentan-3-ylamino)methyl]benzenesulfonamide (PubChem CID 54927067) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[(pentan-3-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(pentan-3-ylamino)methyl]benzenesulfonamide
PubChem CID54927067
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[(pentan-3-ylamino)methyl]benzenesulfonamide
SMILESCCC(CC)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O2S/c1-3-11(4-2)14-9-10-6-5-7-12(8-10)17(13,15)16/h5-8,11,14H,3-4,9H2,1-2H3,(H2,13,15,16)
InChIKeyOIUWDKHSKVNWJQ-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-methylhexan-2-ylamino)methyl]benzenesulfonamide
CID 60857993
3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
3-[(heptylamino)methyl]benzenesulfonamide
CID 60859949
3-[(octylamino)methyl]benzenesulfonamide
CID 60860115
3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 66474654
3-(2-aminopropyl)benzenesulfonamide
CID 72637077
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]benzenesulfonamide
CID 66415356
3-[(2-phenylpropylamino)methyl]benzenesulfonamide
CID 60858820
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 54927107
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953

Frequently Asked Questions

What is the IUPAC name of 3-[(pentan-3-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-[(pentan-3-ylamino)methyl]benzenesulfonamide (CID 54927067) is 3-[(pentan-3-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[(pentan-3-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-[(pentan-3-ylamino)methyl]benzenesulfonamide is CCC(CC)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[(pentan-3-ylamino)methyl]benzenesulfonamide?
The InChIKey is OIUWDKHSKVNWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-11(4-2)14-9-10-6-5-7-12(8-10)17(13,15)16/h5-8,11,14H,3-4,9H2,1-2H3,(H2,13,15,16).
What are the key properties of 3-[(pentan-3-ylamino)methyl]benzenesulfonamide?
3-[(pentan-3-ylamino)methyl]benzenesulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pentan-3-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 54927067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).