2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide

C26H29ClN4O5S — CID 10076090

IUPAC2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H29ClN4O5S/c1-29-14-16-31(17-15-29)18-19-4-3-5-24(26(32)28-33)25(19)30(2)37(34,35)23-12-10-22(11-13-23)36-21-8-6-20(27)7-9-21/h3-13,33H,14-18H2,1-2H3,(H,28,32)
InChIKeyYYZDREAOBMTNAP-UHFFFAOYSA-N
MW545.06 g/mol
LogP3.82
Rot. Bonds8

About 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide

2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 10076090) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID10076090
Molecular FormulaC26H29ClN4O5S
Molecular Weight545.06 g/mol
Exact Mass544.15
IUPAC Name2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H29ClN4O5S/c1-29-14-16-31(17-15-29)18-19-4-3-5-24(26(32)28-33)25(19)30(2)37(34,35)23-12-10-22(11-13-23)36-21-8-6-20(27)7-9-21/h3-13,33H,14-18H2,1-2H3,(H,28,32)
InChIKeyYYZDREAOBMTNAP-UHFFFAOYSA-N
XLogP3.82
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-methyl-amino]-3-(4-methyl-piperazin-1-ylmethyl)-benzamide
CID 17866675
5-Bromo-2-{[4-(4-chloro-phenoxy)-benzenesulfonyl]-methyl-amino}-N-hydroxy-3-(4-methyl-piperazin-1-ylmethyl)-benzamide
CID 44332107
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-3-chloro-N-hydroxy-benzamide
CID 9846437
N-Hydroxy-2-{(4-methoxy-benzenesulfonyl)-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-amino}-3-methyl-benzamide
CID 15551877
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-benzamide
CID 15859211
N-Hydroxy-2-{(4-methoxy-benzenesulfonyl)-[4-(4-methyl-piperazin-1-yl)-benzyl]-amino}-3-methyl-benzamide
CID 17866459
2-[(4-Diethylamino-but-2-ynyl)-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-3-methyl-benzamide
CID 21310751
2-[(4-Dimethylaminomethyl-benzyl)-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-3-methyl-benzamide
CID 21310753
2-[Benzyl-(4-benzyloxy-benzenesulfonyl)-amino]-N-hydroxy-3,5-dimethyl-benzamide
CID 21310756
2-[Benzyl-(4-ethoxy-benzenesulfonyl)-amino]-N-hydroxy-3,5-dimethyl-benzamide
CID 21310757
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-3-methyl-benzamide
CID 21310777
2-[Benzyl(4-methoxyphenylsulfonyl)amino]-3-(trifluoromethyl)benzenecarbohydroximic acid
CID 21310779

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 10076090) is 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is YYZDREAOBMTNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-29-14-16-31(17-15-29)18-19-4-3-5-24(26(32)28-33)25(19)30(2)37(34,35)23-12-10-22(11-13-23)36-21-8-6-20(27)7-9-21/h3-13,33H,14-18H2,1-2H3,(H,28,32).
What are the key properties of 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 545.06 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 10076090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).