3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate

C15H17ClN2O4S2 — CID 78772421

IUPAC3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCCCc1cccnc1)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H17ClN2O4S2/c1-18(24(20,21)15-7-6-13(16)23-15)11-14(19)22-9-3-5-12-4-2-8-17-10-12/h2,4,6-8,10H,3,5,9,11H2,1H3
InChIKeyBTMPQYIVEVJEDZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.59
Rot. Bonds8

About 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate

3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate (PubChem CID 78772421) has the molecular formula C15H17ClN2O4S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
PubChem CID78772421
Molecular FormulaC15H17ClN2O4S2
Molecular Weight388.90 g/mol
Exact Mass388.03
IUPAC Name3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCCCc1cccnc1)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H17ClN2O4S2/c1-18(24(20,21)15-7-6-13(16)23-15)11-14(19)22-9-3-5-12-4-2-8-17-10-12/h2,4,6-8,10H,3,5,9,11H2,1H3
InChIKeyBTMPQYIVEVJEDZ-UHFFFAOYSA-N
XLogP2.59
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804745
2-(4-fluorophenoxy)ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804721
(2-chlorophenyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 18227111
3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate
CID 55884310
3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate
CID 60554600
5-chloro-N-phenyl-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 110360283
5-chloro-N-(4-pyridin-3-ylbutyl)thiophene-2-sulfonamide
CID 110661337
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(3-hydroxy-2-pyridinyl)acetamide
CID 30160286
(2-morpholin-4-yl-2-oxoethyl) 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804748
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate (CID 78772421) is 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate is CN(CC(=O)OCCCc1cccnc1)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
The InChIKey is BTMPQYIVEVJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S2/c1-18(24(20,21)15-7-6-13(16)23-15)11-14(19)22-9-3-5-12-4-2-8-17-10-12/h2,4,6-8,10H,3,5,9,11H2,1H3.
What are the key properties of 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate?
3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate has a molecular weight of 388.90 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 78772421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).