2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

C18H28N2O3S2 — CID 55924390

IUPAC2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCCCCSC(C)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H28N2O3S2/c1-3-4-13-24-15(2)18(21)19-14-16-7-9-17(10-8-16)25(22,23)20-11-5-6-12-20/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21)
InChIKeySZIPORGCYVNROD-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.01
Rot. Bonds9

About 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 55924390) has the molecular formula C18H28N2O3S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID55924390
Molecular FormulaC18H28N2O3S2
Molecular Weight384.57 g/mol
Exact Mass384.15
IUPAC Name2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCCCCSC(C)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H28N2O3S2/c1-3-4-13-24-15(2)18(21)19-14-16-7-9-17(10-8-16)25(22,23)20-11-5-6-12-20/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21)
InChIKeySZIPORGCYVNROD-UHFFFAOYSA-N
XLogP3.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.01
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

(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
2-methyl-3-(methylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119735907
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-butylsulfanylpropanamide
CID 49065427
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]butanamide
CID 18148823
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135
N-[(4-fluorophenyl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46630280
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
2-amino-2-(4-methylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide;hydrochloride
CID 120667581
2-amino-2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 119272019

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (CID 55924390) is 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is CCCCSC(C)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is SZIPORGCYVNROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S2/c1-3-4-13-24-15(2)18(21)19-14-16-7-9-17(10-8-16)25(22,23)20-11-5-6-12-20/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21).
What are the key properties of 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 384.57 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 55924390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).