2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid

C20H24ClN3O4S — CID 10071792

IUPAC2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCN(CCS(=O)(=O)O)CC2)cc1
InChIInChI=1S/C20H24ClN3O4S/c21-18-5-7-19(8-6-18)22-20(25)17-3-1-16(2-4-17)15-24-11-9-23(10-12-24)13-14-29(26,27)28/h1-8H,9-15H2,(H,22,25)(H,26,27,28)
InChIKeyDZXNJLGZNQSYKK-UHFFFAOYSA-N
MW437.95 g/mol
LogP2.60
Rot. Bonds7

About 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid

2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid (PubChem CID 10071792) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid
PubChem CID10071792
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCN(CCS(=O)(=O)O)CC2)cc1
InChIInChI=1S/C20H24ClN3O4S/c21-18-5-7-19(8-6-18)22-20(25)17-3-1-16(2-4-17)15-24-11-9-23(10-12-24)13-14-29(26,27)28/h1-8H,9-15H2,(H,22,25)(H,26,27,28)
InChIKeyDZXNJLGZNQSYKK-UHFFFAOYSA-N
XLogP2.60
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylethyl)benzamide
CID 70967822
CID 163963196
CID 163963196
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919548
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
4-(4-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 108743738
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid (CID 10071792) is 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCN(CCS(=O)(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid?
The InChIKey is DZXNJLGZNQSYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c21-18-5-7-19(8-6-18)22-20(25)17-3-1-16(2-4-17)15-24-11-9-23(10-12-24)13-14-29(26,27)28/h1-8H,9-15H2,(H,22,25)(H,26,27,28).
What are the key properties of 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid?
2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid has a molecular weight of 437.95 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 10071792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).