N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide

C19H30N2O3S2 — CID 49065427

IUPACN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H30N2O3S2/c1-3-4-14-25-16(2)19(22)20-15-17-10-12-21(13-11-17)26(23,24)18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,20,22)
InChIKeyWPQAKOZSIAIYJP-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.13
Rot. Bonds9

About N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide (PubChem CID 49065427) has the molecular formula C19H30N2O3S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide
PubChem CID49065427
Molecular FormulaC19H30N2O3S2
Molecular Weight398.59 g/mol
Exact Mass398.17
IUPAC NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H30N2O3S2/c1-3-4-14-25-16(2)19(22)20-15-17-10-12-21(13-11-17)26(23,24)18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,20,22)
InChIKeyWPQAKOZSIAIYJP-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-phenoxypropanamide
CID 49065807
2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55924390
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56522063
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-tert-butylsulfanylacetamide
CID 60604892
N-[1-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 49065469
4-amino-N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]butanamide
CID 119310285
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111091360
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56506114
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943659

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide?
The IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide (CID 49065427) is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide is CCCCSC(C)C(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide?
The InChIKey is WPQAKOZSIAIYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S2/c1-3-4-14-25-16(2)19(22)20-15-17-10-12-21(13-11-17)26(23,24)18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,20,22).
What are the key properties of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide?
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide has a molecular weight of 398.59 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide is sourced from PubChem (CID 49065427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).