2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide

C25H26BrN3O3S — CID 124542764

IUPAC2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O3S/c1-18(2)20-12-14-23(15-13-20)29(33(31,32)24-10-5-4-6-11-24)17-25(30)28-27-19(3)21-8-7-9-22(26)16-21/h4-16,18H,17H2,1-3H3,(H,28,30)/b27-19-
InChIKeyLMRQDTUEGGHBMS-DIBXZPPDSA-N
MW528.47 g/mol
LogP5.31
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide (PubChem CID 124542764) has the molecular formula C25H26BrN3O3S and a molecular weight of 528.47 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
PubChem CID124542764
Molecular FormulaC25H26BrN3O3S
Molecular Weight528.47 g/mol
Exact Mass527.09
IUPAC Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O3S/c1-18(2)20-12-14-23(15-13-20)29(33(31,32)24-10-5-4-6-11-24)17-25(30)28-27-19(3)21-8-7-9-22(26)16-21/h4-16,18H,17H2,1-3H3,(H,28,30)/b27-19-
InChIKeyLMRQDTUEGGHBMS-DIBXZPPDSA-N
XLogP5.31
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 55.31
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-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879032
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 3892532
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 5340275
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6367634
N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 4666294
N-[3-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
CID 126034637
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 94837936
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 4626255
N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 124544498
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 6017448
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]acetamide
CID 6020021

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide (CID 124542764) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide?
The InChIKey is LMRQDTUEGGHBMS-DIBXZPPDSA-N. The full InChI is InChI=1S/C25H26BrN3O3S/c1-18(2)20-12-14-23(15-13-20)29(33(31,32)24-10-5-4-6-11-24)17-25(30)28-27-19(3)21-8-7-9-22(26)16-21/h4-16,18H,17H2,1-3H3,(H,28,30)/b27-19-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide has a molecular weight of 528.47 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 124542764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).