3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide

C14H21N3O2S2 — CID 97258477

IUPAC3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide
SMILESCC[C@@H](NCCCSCC#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21N3O2S2/c1-2-14(17-8-4-9-20-10-7-15)12-5-3-6-13(11-12)21(16,18)19/h3,5-6,11,14,17H,2,4,8-10H2,1H3,(H2,16,18,19)/t14-/m1/s1
InChIKeyMJLVXMSJUROMQA-CQSZACIVSA-N
MW327.48 g/mol
LogP2.02
Rot. Bonds9

About 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide

3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide (PubChem CID 97258477) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide
PubChem CID97258477
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide
SMILESCC[C@@H](NCCCSCC#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21N3O2S2/c1-2-14(17-8-4-9-20-10-7-15)12-5-3-6-13(11-12)21(16,18)19/h3,5-6,11,14,17H,2,4,8-10H2,1H3,(H2,16,18,19)/t14-/m1/s1
InChIKeyMJLVXMSJUROMQA-CQSZACIVSA-N
XLogP2.02
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
3-[1-(4-methylpentylamino)ethyl]benzenesulfonamide
CID 54913678
3-[1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]benzenesulfonamide
CID 84600935
1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine
CID 43673971
3-[(1R)-1-(1,3-benzoxazol-2-ylamino)propyl]benzenesulfonamide
CID 95329361
2-[1-(3-chlorophenyl)propylamino]ethanesulfonamide
CID 43551886
N,N-dibenzyl-3-[1-(propylamino)propyl]benzenesulfonamide
CID 113232614
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115898473
3-[1-[2-[ethyl(methyl)amino]ethylamino]ethyl]benzenesulfonamide
CID 62635028
3-[1-(imidazo[1,2-a]pyridin-2-ylmethylamino)propyl]benzenesulfonamide
CID 86787334
3-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzenesulfonamide
CID 133286489

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide?
The IUPAC name of 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide (CID 97258477) is 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide?
The canonical SMILES for 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide is CC[C@@H](NCCCSCC#N)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide?
The InChIKey is MJLVXMSJUROMQA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-2-14(17-8-4-9-20-10-7-15)12-5-3-6-13(11-12)21(16,18)19/h3,5-6,11,14,17H,2,4,8-10H2,1H3,(H2,16,18,19)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide?
3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide has a molecular weight of 327.48 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3-(cyanomethylsulfanyl)propylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 97258477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).