ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate

C23H26ClN3O6S — CID 17225282

IUPACethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O6S/c1-2-33-23(30)27-13-11-26(12-14-27)22(29)19-5-3-4-6-20(19)25-21(28)16-34(31,32)15-17-7-9-18(24)10-8-17/h3-10H,2,11-16H2,1H3,(H,25,28)
InChIKeyCWRWDWYHXRTJQN-UHFFFAOYSA-N
MW508.00 g/mol
LogP2.81
Rot. Bonds7

About ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17225282) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID17225282
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Nameethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O6S/c1-2-33-23(30)27-13-11-26(12-14-27)22(29)19-5-3-4-6-20(19)25-21(28)16-34(31,32)15-17-7-9-18(24)10-8-17/h3-10H,2,11-16H2,1H3,(H,25,28)
InChIKeyCWRWDWYHXRTJQN-UHFFFAOYSA-N
XLogP2.81
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[[2-(benzenesulfonyl)acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312299
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
2-[(4-bromophenyl)methylsulfonyl]-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 112832794
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225191
ethyl 4-[2-[(4-chloro-2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311526
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate
CID 17311766
ethyl 4-[2-(2-phenoxypropanoylamino)benzoyl]piperazine-1-carboxylate
CID 17311893
ethyl 4-[2-[(2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311376

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate (CID 17225282) is ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is CWRWDWYHXRTJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-2-33-23(30)27-13-11-26(12-14-27)22(29)19-5-3-4-6-20(19)25-21(28)16-34(31,32)15-17-7-9-18(24)10-8-17/h3-10H,2,11-16H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17225282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).