2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide

C20H17BrClN3O3S2 — CID 126150078

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cccs1
InChIInChI=1S/C20H17BrClN3O3S2/c21-16-5-9-19(10-6-16)30(27,28)25(13-15-3-7-17(22)8-4-15)14-20(26)24-23-12-18-2-1-11-29-18/h1-12H,13-14H2,(H,24,26)/b23-12-
InChIKeyJEFUVPFUEGBVQS-FMCGGJTJSA-N
MW526.87 g/mol
LogP4.51
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 126150078) has the molecular formula C20H17BrClN3O3S2 and a molecular weight of 526.87 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
PubChem CID126150078
Molecular FormulaC20H17BrClN3O3S2
Molecular Weight526.87 g/mol
Exact Mass524.96
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cccs1
InChIInChI=1S/C20H17BrClN3O3S2/c21-16-5-9-19(10-6-16)30(27,28)25(13-15-3-7-17(22)8-4-15)14-20(26)24-23-12-18-2-1-11-29-18/h1-12H,13-14H2,(H,24,26)/b23-12-
InChIKeyJEFUVPFUEGBVQS-FMCGGJTJSA-N
XLogP4.51
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 6876519
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetamide
CID 137168159
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126152756
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 126149973
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 9497459
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 126035504
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126017983
N-[(E)-(3-bromophenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetamide
CID 126372406
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 98105346
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 126374807

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide (CID 126150078) is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide is O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cccs1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide?
The InChIKey is JEFUVPFUEGBVQS-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H17BrClN3O3S2/c21-16-5-9-19(10-6-16)30(27,28)25(13-15-3-7-17(22)8-4-15)14-20(26)24-23-12-18-2-1-11-29-18/h1-12H,13-14H2,(H,24,26)/b23-12-.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 526.87 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 126150078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).