2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide

C27H24BrN3O3S — CID 6068631

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cccc2ccccc12
InChIInChI=1S/C27H24BrN3O3S/c28-24-13-15-25(16-14-24)35(33,34)31(18-17-21-7-2-1-3-8-21)20-27(32)30-29-19-23-11-6-10-22-9-4-5-12-26(22)23/h1-16,19H,17-18,20H2,(H,30,32)/b29-19-
InChIKeyPGHFERRBDAWEFX-CEUNXORHSA-N
MW550.48 g/mol
LogP4.99
Rot. Bonds9

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide (PubChem CID 6068631) has the molecular formula C27H24BrN3O3S and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
PubChem CID6068631
Molecular FormulaC27H24BrN3O3S
Molecular Weight550.48 g/mol
Exact Mass549.07
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cccc2ccccc12
InChIInChI=1S/C27H24BrN3O3S/c28-24-13-15-25(16-14-24)35(33,34)31(18-17-21-7-2-1-3-8-21)20-27(32)30-29-19-23-11-6-10-22-9-4-5-12-26(22)23/h1-16,19H,17-18,20H2,(H,30,32)/b29-19-
InChIKeyPGHFERRBDAWEFX-CEUNXORHSA-N
XLogP4.99
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6087906
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 94847351
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 92511766
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98060566
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126376798
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94847336
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 98083596
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98060562
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98060601
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3525723
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136916324

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide (CID 6068631) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cccc2ccccc12.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
The InChIKey is PGHFERRBDAWEFX-CEUNXORHSA-N. The full InChI is InChI=1S/C27H24BrN3O3S/c28-24-13-15-25(16-14-24)35(33,34)31(18-17-21-7-2-1-3-8-21)20-27(32)30-29-19-23-11-6-10-22-9-4-5-12-26(22)23/h1-16,19H,17-18,20H2,(H,30,32)/b29-19-.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide has a molecular weight of 550.48 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide is sourced from PubChem (CID 6068631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).