N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide

C23H30ClN3O3S — CID 3244236

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-19-5-2-3-6-20(19)18-31(29,30)16-9-23(28)25-10-11-26-12-14-27(15-13-26)22-8-4-7-21(24)17-22/h2-8,17H,9-16,18H2,1H3,(H,25,28)
InChIKeyYIHYXKAMVIXDAI-UHFFFAOYSA-N
MW464.03 g/mol
LogP2.89
Rot. Bonds9

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide (PubChem CID 3244236) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
PubChem CID3244236
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-19-5-2-3-6-20(19)18-31(29,30)16-9-23(28)25-10-11-26-12-14-27(15-13-26)22-8-4-7-21(24)17-22/h2-8,17H,9-16,18H2,1H3,(H,25,28)
InChIKeyYIHYXKAMVIXDAI-UHFFFAOYSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide (CID 3244236) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide is Cc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
The InChIKey is YIHYXKAMVIXDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-19-5-2-3-6-20(19)18-31(29,30)16-9-23(28)25-10-11-26-12-14-27(15-13-26)22-8-4-7-21(24)17-22/h2-8,17H,9-16,18H2,1H3,(H,25,28).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide has a molecular weight of 464.03 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 3244236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).