N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide

C28H32ClN3O3S — CID 25162458

IUPACN-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)CC1
InChIInChI=1S/C28H32ClN3O3S/c1-2-30-17-19-32(20-18-30)36(34,35)25-13-14-27(29)26(21-25)28(33)31(22-24-11-7-4-8-12-24)16-15-23-9-5-3-6-10-23/h3-14,21H,2,15-20,22H2,1H3
InChIKeyUJMSRLDUMIFPLQ-UHFFFAOYSA-N
MW526.10 g/mol
LogP4.55
Rot. Bonds9

About N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide

N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide (PubChem CID 25162458) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
PubChem CID25162458
Molecular FormulaC28H32ClN3O3S
Molecular Weight526.10 g/mol
Exact Mass525.19
IUPAC NameN-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)CC1
InChIInChI=1S/C28H32ClN3O3S/c1-2-30-17-19-32(20-18-30)36(34,35)25-13-14-27(29)26(21-25)28(33)31(22-24-11-7-4-8-12-24)16-15-23-9-5-3-6-10-23/h3-14,21H,2,15-20,22H2,1H3
InChIKeyUJMSRLDUMIFPLQ-UHFFFAOYSA-N
XLogP4.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.10
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide?
The IUPAC name of N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide (CID 25162458) is N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide?
The InChIKey is UJMSRLDUMIFPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-2-30-17-19-32(20-18-30)36(34,35)25-13-14-27(29)26(21-25)28(33)31(22-24-11-7-4-8-12-24)16-15-23-9-5-3-6-10-23/h3-14,21H,2,15-20,22H2,1H3.
What are the key properties of N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide?
N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide has a molecular weight of 526.10 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 25162458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).