4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid

C18H20ClN3O5S2 — CID 138544785

IUPAC4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccsc1CC(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C18H20ClN3O5S2/c1-12-13(19)3-2-4-16(12)29(26,27)20-14-5-10-28-15(14)11-17(23)21-6-8-22(9-7-21)18(24)25/h2-5,10,20H,6-9,11H2,1H3,(H,24,25)
InChIKeyJCNXWQOYJCGQRU-UHFFFAOYSA-N
MW457.96 g/mol
LogP2.88
Rot. Bonds5

About 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid

4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid (PubChem CID 138544785) has the molecular formula C18H20ClN3O5S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid
PubChem CID138544785
Molecular FormulaC18H20ClN3O5S2
Molecular Weight457.96 g/mol
Exact Mass457.05
IUPAC Name4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccsc1CC(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C18H20ClN3O5S2/c1-12-13(19)3-2-4-16(12)29(26,27)20-14-5-10-28-15(14)11-17(23)21-6-8-22(9-7-21)18(24)25/h2-5,10,20H,6-9,11H2,1H3,(H,24,25)
InChIKeyJCNXWQOYJCGQRU-UHFFFAOYSA-N
XLogP2.88
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-amino-2-(trifluoromethylsulfonyl)ethyl]thiophen-3-yl]-3-chloro-2-methylbenzenesulfonamide
CID 90818914
3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11225006
3-chloro-2-methyl-N-[4-(2-oxopentyl)thiophen-3-yl]benzenesulfonamide
CID 10287096
bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 90762756
[1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate
CID 91014266
3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 10151482
2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 10286794
1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134010
methyl 7-[(3-chloro-2-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779326
3-chloro-2-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 39628447
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
3-chloro-N-(2-ethyl-6-methylphenyl)-2-methylbenzenesulfonamide
CID 60532850

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid (CID 138544785) is 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccsc1CC(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid?
The InChIKey is JCNXWQOYJCGQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S2/c1-12-13(19)3-2-4-16(12)29(26,27)20-14-5-10-28-15(14)11-17(23)21-6-8-22(9-7-21)18(24)25/h2-5,10,20H,6-9,11H2,1H3,(H,24,25).
What are the key properties of 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid?
4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid has a molecular weight of 457.96 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138544785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).