ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate

C19H21ClN2O5S2 — CID 28575511

IUPACethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN2O5S2/c1-2-27-19(24)15-6-5-14(12-16(15)20)21-18(23)13-7-9-22(10-8-13)29(25,26)17-4-3-11-28-17/h3-6,11-13H,2,7-10H2,1H3,(H,21,23)
InChIKeyNFXIWRADBKJETN-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate

ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate (PubChem CID 28575511) has the molecular formula C19H21ClN2O5S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
PubChem CID28575511
Molecular FormulaC19H21ClN2O5S2
Molecular Weight456.97 g/mol
Exact Mass456.06
IUPAC Nameethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN2O5S2/c1-2-27-19(24)15-6-5-14(12-16(15)20)21-18(23)13-7-9-22(10-8-13)29(25,26)17-4-3-11-28-17/h3-6,11-13H,2,7-10H2,1H3,(H,21,23)
InChIKeyNFXIWRADBKJETN-UHFFFAOYSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 41100010
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 28566732
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 4089309
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
N-(3-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26665541
N-[4-[ethyl(propan-2-yl)amino]phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26894111
ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 46777127
N-(4-iodophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2388200
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 38010763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate (CID 28575511) is ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The InChIKey is NFXIWRADBKJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S2/c1-2-27-19(24)15-6-5-14(12-16(15)20)21-18(23)13-7-9-22(10-8-13)29(25,26)17-4-3-11-28-17/h3-6,11-13H,2,7-10H2,1H3,(H,21,23).
What are the key properties of ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate?
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate has a molecular weight of 456.97 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 28575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).