2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide

C14H18N2O3S2 — CID 51089859

IUPAC2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide
SMILESCCCCSC(C)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S2/c1-3-4-8-20-11(2)14(17)16-21(18,19)13-7-5-6-12(9-13)10-15/h5-7,9,11H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyDPNAQEZUXHZBNO-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.28
Rot. Bonds7

About 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide

2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide (PubChem CID 51089859) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide
PubChem CID51089859
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide
SMILESCCCCSC(C)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S2/c1-3-4-8-20-11(2)14(17)16-21(18,19)13-7-5-6-12(9-13)10-15/h5-7,9,11H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyDPNAQEZUXHZBNO-UHFFFAOYSA-N
XLogP2.28
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide
CID 94801229
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
(2R)-N-(3-cyanophenyl)sulfonyl-2-[[(2R)-oxolan-2-yl]methoxy]propanamide
CID 95270061
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
N-(3-cyanophenyl)sulfonyl-2-(oxan-2-ylmethoxy)propanamide
CID 71882542
tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 166181956
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
CID 95306951
cis-(1S,2R)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
CID 95306950
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide?
The IUPAC name of 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide (CID 51089859) is 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide.
What is the SMILES notation for 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide?
The canonical SMILES for 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide is CCCCSC(C)C(=O)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide?
The InChIKey is DPNAQEZUXHZBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-3-4-8-20-11(2)14(17)16-21(18,19)13-7-5-6-12(9-13)10-15/h5-7,9,11H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide?
2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide has a molecular weight of 326.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide is sourced from PubChem (CID 51089859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).