N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide

C18H24ClN3O3S2 — CID 46532542

IUPACN-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
SMILESCN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIInChI=1S/C18H24ClN3O3S2/c1-21(13-15-7-4-3-5-8-15)12-6-11-20-17(23)14-22(2)27(24,25)18-10-9-16(19)26-18/h3-5,7-10H,6,11-14H2,1-2H3,(H,20,23)
InChIKeyYCLDEYIRYBWLRE-UHFFFAOYSA-N
MW430.00 g/mol
LogP2.66
Rot. Bonds10

About N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide

N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide (PubChem CID 46532542) has the molecular formula C18H24ClN3O3S2 and a molecular weight of 430.00 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
PubChem CID46532542
Molecular FormulaC18H24ClN3O3S2
Molecular Weight430.00 g/mol
Exact Mass429.09
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
SMILESCN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIInChI=1S/C18H24ClN3O3S2/c1-21(13-15-7-4-3-5-8-15)12-6-11-20-17(23)14-22(2)27(24,25)18-10-9-16(19)26-18/h3-5,7-10H,6,11-14H2,1-2H3,(H,20,23)
InChIKeyYCLDEYIRYBWLRE-UHFFFAOYSA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]ethyl]benzamide
CID 38204108
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(3,3-dimethylbutyl)acetamide
CID 55656231
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 38253630
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-prop-2-enylacetamide
CID 9442232
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(3-cyclohexyloxypropyl)acetamide
CID 31852144
benzyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804745
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 38503362
N-[2-[benzyl(methyl)amino]ethyl]-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 53118998
N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 55908559
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,6-difluorophenyl)acetamide
CID 51158900
N-[3-[benzyl(methyl)amino]propyl]-5-chloropentanamide
CID 28971541

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide (CID 46532542) is N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide is CN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
The InChIKey is YCLDEYIRYBWLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S2/c1-21(13-15-7-4-3-5-8-15)12-6-11-20-17(23)14-22(2)27(24,25)18-10-9-16(19)26-18/h3-5,7-10H,6,11-14H2,1-2H3,(H,20,23).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide has a molecular weight of 430.00 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 46532542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).