2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

C23H30BrN5O4S — CID 135641646

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(O)c1
InChIInChI=1S/C23H30BrN5O4S/c1-3-28(4-2)20-8-5-18(22(30)15-20)16-25-26-23(31)17-27-11-13-29(14-12-27)34(32,33)21-9-6-19(24)7-10-21/h5-10,15-16,30H,3-4,11-14,17H2,1-2H3,(H,26,31)/b25-16-
InChIKeyVUYZXNFWQKWVNK-XYGWBWBKSA-N
MW552.50 g/mol
LogP2.46
Rot. Bonds9

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135641646) has the molecular formula C23H30BrN5O4S and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
PubChem CID135641646
Molecular FormulaC23H30BrN5O4S
Molecular Weight552.50 g/mol
Exact Mass551.12
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(O)c1
InChIInChI=1S/C23H30BrN5O4S/c1-3-28(4-2)20-8-5-18(22(30)15-20)16-25-26-23(31)17-27-11-13-29(14-12-27)34(32,33)21-9-6-19(24)7-10-21/h5-10,15-16,30H,3-4,11-14,17H2,1-2H3,(H,26,31)/b25-16-
InChIKeyVUYZXNFWQKWVNK-XYGWBWBKSA-N
XLogP2.46
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135460515
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884439
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 1417439
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-methylsulfonylbenzamide
CID 155812617
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
2-cyano-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 2315436
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]dodecanamide
CID 4626456
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 3643397

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (CID 135641646) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(O)c1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The InChIKey is VUYZXNFWQKWVNK-XYGWBWBKSA-N. The full InChI is InChI=1S/C23H30BrN5O4S/c1-3-28(4-2)20-8-5-18(22(30)15-20)16-25-26-23(31)17-27-11-13-29(14-12-27)34(32,33)21-9-6-19(24)7-10-21/h5-10,15-16,30H,3-4,11-14,17H2,1-2H3,(H,26,31)/b25-16-.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 552.50 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135641646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).