2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide

C18H17BrClN3O2S — CID 55661614

IUPAC2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
SMILESO=C1CN(c2ccc(NC(=O)CSc3ccc(Br)cc3)cc2Cl)CCN1
InChIInChI=1S/C18H17BrClN3O2S/c19-12-1-4-14(5-2-12)26-11-18(25)22-13-3-6-16(15(20)9-13)23-8-7-21-17(24)10-23/h1-6,9H,7-8,10-11H2,(H,21,24)(H,22,25)
InChIKeyBTADZMOXMVGWMN-UHFFFAOYSA-N
MW454.78 g/mol
LogP3.77
Rot. Bonds5

About 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide

2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide (PubChem CID 55661614) has the molecular formula C18H17BrClN3O2S and a molecular weight of 454.78 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
PubChem CID55661614
Molecular FormulaC18H17BrClN3O2S
Molecular Weight454.78 g/mol
Exact Mass452.99
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
SMILESO=C1CN(c2ccc(NC(=O)CSc3ccc(Br)cc3)cc2Cl)CCN1
InChIInChI=1S/C18H17BrClN3O2S/c19-12-1-4-14(5-2-12)26-11-18(25)22-13-3-6-16(15(20)9-13)23-8-7-21-17(24)10-23/h1-6,9H,7-8,10-11H2,(H,21,24)(H,22,25)
InChIKeyBTADZMOXMVGWMN-UHFFFAOYSA-N
XLogP3.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.78
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 46435266
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46485394
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55710834
2-(4-bromophenyl)sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 16527847
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 55746140
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(diethylamino)-2-phenylacetamide
CID 56540897
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3344499
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 55663147

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide (CID 55661614) is 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide is O=C1CN(c2ccc(NC(=O)CSc3ccc(Br)cc3)cc2Cl)CCN1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide?
The InChIKey is BTADZMOXMVGWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O2S/c19-12-1-4-14(5-2-12)26-11-18(25)22-13-3-6-16(15(20)9-13)23-8-7-21-17(24)10-23/h1-6,9H,7-8,10-11H2,(H,21,24)(H,22,25).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide?
2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide has a molecular weight of 454.78 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 55661614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).