ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate

C28H30ClN3O5S — CID 67372382

IUPACethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3)ccc2Cl)cc1
InChIInChI=1S/C28H30ClN3O5S/c1-3-37-28(34)22-8-6-21(7-9-22)25-18-23(10-13-26(25)29)27(33)30-24-11-4-20(5-12-24)19-31-14-16-32(17-15-31)38(2,35)36/h4-13,18H,3,14-17,19H2,1-2H3,(H,30,33)
InChIKeyICFGLSNHXKYFEF-UHFFFAOYSA-N
MW556.08 g/mol
LogP4.51
Rot. Bonds8

About ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate

ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate (PubChem CID 67372382) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate
PubChem CID67372382
Molecular FormulaC28H30ClN3O5S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Nameethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3)ccc2Cl)cc1
InChIInChI=1S/C28H30ClN3O5S/c1-3-37-28(34)22-8-6-21(7-9-22)25-18-23(10-13-26(25)29)27(33)30-24-11-4-20(5-12-24)19-31-14-16-32(17-15-31)38(2,35)36/h4-13,18H,3,14-17,19H2,1-2H3,(H,30,33)
InChIKeyICFGLSNHXKYFEF-UHFFFAOYSA-N
XLogP4.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.08
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141171867
butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
CID 38101943
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922194
N-(3-chloro-4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922033
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919548
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 38097965
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46777146
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
N-(3-methylphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919041
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate (CID 67372382) is ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3)ccc2Cl)cc1.
What is the InChIKey of ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate?
The InChIKey is ICFGLSNHXKYFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c1-3-37-28(34)22-8-6-21(7-9-22)25-18-23(10-13-26(25)29)27(33)30-24-11-4-20(5-12-24)19-31-14-16-32(17-15-31)38(2,35)36/h4-13,18H,3,14-17,19H2,1-2H3,(H,30,33).
What are the key properties of ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate?
ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate has a molecular weight of 556.08 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 67372382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).