3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine

C20H31N3O2S — CID 158753269

IUPAC3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine
SMILESCCC(N)CCc1ccccc1.CN(C)Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N.C9H14N2O2S/c1-2-11(12)9-8-10-6-4-3-5-7-10;1-11(2)7-8-4-3-5-9(6-8)14(10,12)13/h3-7,11H,2,8-9,12H2,1H3;3-6H,7H2,1-2H3,(H2,10,12,13)
InChIKeyINTALIOZDNNYQM-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.75
Rot. Bonds7

About 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine

3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine (PubChem CID 158753269) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine
PubChem CID158753269
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine
SMILESCCC(N)CCc1ccccc1.CN(C)Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N.C9H14N2O2S/c1-2-11(12)9-8-10-6-4-3-5-7-10;1-11(2)7-8-4-3-5-9(6-8)14(10,12)13/h3-7,11H,2,8-9,12H2,1H3;3-6H,7H2,1-2H3,(H2,10,12,13)
InChIKeyINTALIOZDNNYQM-UHFFFAOYSA-N
XLogP2.75
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-3-[(dimethylamino)methyl]benzenesulfonamide
CID 59826387
3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
CID 31700846
3-(2-aminopropyl)benzenesulfonamide
CID 72637077
1-N,1-N-dimethyl-4-phenylbutane-1,2-diamine
CID 69151806
6-(3-propan-2-ylsulfonylphenyl)hexan-3-amine
CID 83926961
3-[(pentan-3-ylamino)methyl]benzenesulfonamide
CID 54927067
1-methylsulfonyl-4-phenylbutan-2-amine
CID 115601043
1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581
(3R)-1-phenylhexan-3-amine
CID 66612996
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
(3S)-3-methyl-5-phenyl-N-[(1S)-1-(3-sulfamoylphenyl)ethyl]pentanamide
CID 52517225
1-(benzenesulfonyl)-3-phenylpropan-1-amine;hydrobromide
CID 19070477

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine?
The IUPAC name of 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine (CID 158753269) is 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine.
What is the SMILES notation for 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine?
The canonical SMILES for 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine is CCC(N)CCc1ccccc1.CN(C)Cc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine?
The InChIKey is INTALIOZDNNYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C9H14N2O2S/c1-2-11(12)9-8-10-6-4-3-5-7-10;1-11(2)7-8-4-3-5-9(6-8)14(10,12)13/h3-7,11H,2,8-9,12H2,1H3;3-6H,7H2,1-2H3,(H2,10,12,13).
What are the key properties of 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine?
3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine has a molecular weight of 377.55 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]benzenesulfonamide;1-phenylpentan-3-amine is sourced from PubChem (CID 158753269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).