2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine

C26H37N7O5S2 — CID 172831440

IUPAC2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine
SMILESCN(C)CCN(C)Cc1cccc(-c2ccccc2S(=O)(=O)N2CCN(c3ncc(C(=O)NO)s3)CC2)c1.NO
InChIInChI=1S/C26H34N6O4S2.H3NO/c1-29(2)11-12-30(3)19-20-7-6-8-21(17-20)22-9-4-5-10-24(22)38(35,36)32-15-13-31(14-16-32)26-27-18-23(37-26)25(33)28-34;1-2/h4-10,17-18,34H,11-16,19H2,1-3H3,(H,28,33);2H,1H2
InChIKeyVOJGJZPQGDHEKB-UHFFFAOYSA-N
MW591.76 g/mol
LogP1.77
Rot. Bonds10

About 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine

2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine (PubChem CID 172831440) has the molecular formula C26H37N7O5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine.

Molecular Properties

Compound Name2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine
PubChem CID172831440
Molecular FormulaC26H37N7O5S2
Molecular Weight591.76 g/mol
Exact Mass591.23
IUPAC Name2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine
SMILESCN(C)CCN(C)Cc1cccc(-c2ccccc2S(=O)(=O)N2CCN(c3ncc(C(=O)NO)s3)CC2)c1.NO
InChIInChI=1S/C26H34N6O4S2.H3NO/c1-29(2)11-12-30(3)19-20-7-6-8-21(17-20)22-9-4-5-10-24(22)38(35,36)32-15-13-31(14-16-32)26-27-18-23(37-26)25(33)28-34;1-2/h4-10,17-18,34H,11-16,19H2,1-3H3,(H,28,33);2H,1H2
InChIKeyVOJGJZPQGDHEKB-UHFFFAOYSA-N
XLogP1.77
TPSA155.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine?
The IUPAC name of 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine (CID 172831440) is 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine.
What is the SMILES notation for 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine?
The canonical SMILES for 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine is CN(C)CCN(C)Cc1cccc(-c2ccccc2S(=O)(=O)N2CCN(c3ncc(C(=O)NO)s3)CC2)c1.NO.
What is the InChIKey of 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine?
The InChIKey is VOJGJZPQGDHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S2.H3NO/c1-29(2)11-12-30(3)19-20-7-6-8-21(17-20)22-9-4-5-10-24(22)38(35,36)32-15-13-31(14-16-32)26-27-18-23(37-26)25(33)28-34;1-2/h4-10,17-18,34H,11-16,19H2,1-3H3,(H,28,33);2H,1H2.
What are the key properties of 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine?
2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine has a molecular weight of 591.76 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine is sourced from PubChem (CID 172831440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).