N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide

C29H26BrN3O4S — CID 4016428

IUPACN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C29H26BrN3O4S/c30-24-7-3-6-23(18-24)29(35)33-16-14-32(15-17-33)26-11-9-25(10-12-26)31-28(34)20-38(36,37)27-13-8-21-4-1-2-5-22(21)19-27/h1-13,18-19H,14-17,20H2,(H,31,34)
InChIKeyJUGALLSUGMLAQP-UHFFFAOYSA-N
MW592.52 g/mol
LogP4.98
Rot. Bonds6

About N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide

N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide (PubChem CID 4016428) has the molecular formula C29H26BrN3O4S and a molecular weight of 592.52 g/mol. Its IUPAC name is N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide.

Molecular Properties

Compound NameN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide
PubChem CID4016428
Molecular FormulaC29H26BrN3O4S
Molecular Weight592.52 g/mol
Exact Mass591.08
IUPAC NameN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C29H26BrN3O4S/c30-24-7-3-6-23(18-24)29(35)33-16-14-32(15-17-33)26-11-9-25(10-12-26)31-28(34)20-38(36,37)27-13-8-21-4-1-2-5-22(21)19-27/h1-13,18-19H,14-17,20H2,(H,31,34)
InChIKeyJUGALLSUGMLAQP-UHFFFAOYSA-N
XLogP4.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 42767148
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
1-ethyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056881
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 4283347
N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide
CID 5036336
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 3295410
N-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylsulfonylacetamide
CID 3938895
N-(4-tert-butylphenyl)-2-naphthalen-2-ylsulfonylacetamide
CID 4046357
2-(benzenesulfonyl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4596496

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide?
The IUPAC name of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide (CID 4016428) is N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide.
What is the SMILES notation for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide?
The canonical SMILES for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide is O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide?
The InChIKey is JUGALLSUGMLAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O4S/c30-24-7-3-6-23(18-24)29(35)33-16-14-32(15-17-33)26-11-9-25(10-12-26)31-28(34)20-38(36,37)27-13-8-21-4-1-2-5-22(21)19-27/h1-13,18-19H,14-17,20H2,(H,31,34).
What are the key properties of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide?
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide has a molecular weight of 592.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide is sourced from PubChem (CID 4016428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).