ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate

C20H22ClN3O6S2 — CID 169423198

IUPACethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C20H22ClN3O6S2/c1-2-30-20(27)14-4-3-5-15(10-14)22-19(26)17-12-23(18(25)11-21)7-8-24(17)32(28,29)16-6-9-31-13-16/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyGYIAOVWEVSJNTP-KRWDZBQOSA-N
MW500.00 g/mol
LogP2.00
Rot. Bonds7

About ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate

ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate (PubChem CID 169423198) has the molecular formula C20H22ClN3O6S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate
PubChem CID169423198
Molecular FormulaC20H22ClN3O6S2
Molecular Weight500.00 g/mol
Exact Mass499.06
IUPAC Nameethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C20H22ClN3O6S2/c1-2-30-20(27)14-4-3-5-15(10-14)22-19(26)17-12-23(18(25)11-21)7-8-24(17)32(28,29)16-6-9-31-13-16/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyGYIAOVWEVSJNTP-KRWDZBQOSA-N
XLogP2.00
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate (CID 169423198) is ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1.
What is the InChIKey of ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate?
The InChIKey is GYIAOVWEVSJNTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN3O6S2/c1-2-30-20(27)14-4-3-5-15(10-14)22-19(26)17-12-23(18(25)11-21)7-8-24(17)32(28,29)16-6-9-31-13-16/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate?
ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate has a molecular weight of 500.00 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 169423198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).