6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide

C24H29ClF3N5O5S — CID 167713149

IUPAC6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide
SMILESO=C(CCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)NO
InChIInChI=1S/C24H29ClF3N5O5S/c25-18-14-17(24(26,27)28)15-20(16-18)32-10-12-33(13-11-32)39(37,38)21-7-5-19(6-8-21)30-23(35)29-9-3-1-2-4-22(34)31-36/h5-8,14-16,36H,1-4,9-13H2,(H,31,34)(H2,29,30,35)
InChIKeyGMLRUFCQNBOXDH-UHFFFAOYSA-N
MW592.04 g/mol
LogP4.06
Rot. Bonds10

About 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide

6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide (PubChem CID 167713149) has the molecular formula C24H29ClF3N5O5S and a molecular weight of 592.04 g/mol. Its IUPAC name is 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide
PubChem CID167713149
Molecular FormulaC24H29ClF3N5O5S
Molecular Weight592.04 g/mol
Exact Mass591.15
IUPAC Name6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide
SMILESO=C(CCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)NO
InChIInChI=1S/C24H29ClF3N5O5S/c25-18-14-17(24(26,27)28)15-20(16-18)32-10-12-33(13-11-32)39(37,38)21-7-5-19(6-8-21)30-23(35)29-9-3-1-2-4-22(34)31-36/h5-8,14-16,36H,1-4,9-13H2,(H,31,34)(H2,29,30,35)
InChIKeyGMLRUFCQNBOXDH-UHFFFAOYSA-N
XLogP4.06
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.04
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide (CID 167713149) is 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide is O=C(CCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)NO.
What is the InChIKey of 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide?
The InChIKey is GMLRUFCQNBOXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O5S/c25-18-14-17(24(26,27)28)15-20(16-18)32-10-12-33(13-11-32)39(37,38)21-7-5-19(6-8-21)30-23(35)29-9-3-1-2-4-22(34)31-36/h5-8,14-16,36H,1-4,9-13H2,(H,31,34)(H2,29,30,35).
What are the key properties of 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide?
6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide has a molecular weight of 592.04 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]carbamoylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 167713149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).