4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide

C22H22ClF3N6O4S2 — CID 11365350

IUPAC4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2ccc(S(=O)(=O)NNC(=O)CCCNc3ncc(C(F)(F)F)cc3Cl)s2)cc1
InChIInChI=1S/C22H22ClF3N6O4S2/c23-17-10-14(22(24,25)26)11-29-20(17)28-9-1-2-18(33)31-32-38(35,36)19-8-7-16(37-19)12-30-21(34)13-3-5-15(27)6-4-13/h3-8,10-11,32H,1-2,9,12,27H2,(H,28,29)(H,30,34)(H,31,33)
InChIKeyXEAXDGOMCKHCQQ-UHFFFAOYSA-N
MW591.04 g/mol
LogP3.53
Rot. Bonds11

About 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide

4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide (PubChem CID 11365350) has the molecular formula C22H22ClF3N6O4S2 and a molecular weight of 591.04 g/mol. Its IUPAC name is 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide
PubChem CID11365350
Molecular FormulaC22H22ClF3N6O4S2
Molecular Weight591.04 g/mol
Exact Mass590.08
IUPAC Name4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2ccc(S(=O)(=O)NNC(=O)CCCNc3ncc(C(F)(F)F)cc3Cl)s2)cc1
InChIInChI=1S/C22H22ClF3N6O4S2/c23-17-10-14(22(24,25)26)11-29-20(17)28-9-1-2-18(33)31-32-38(35,36)19-8-7-16(37-19)12-30-21(34)13-3-5-15(27)6-4-13/h3-8,10-11,32H,1-2,9,12,27H2,(H,28,29)(H,30,34)(H,31,33)
InChIKeyXEAXDGOMCKHCQQ-UHFFFAOYSA-N
XLogP3.53
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.04
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide (CID 11365350) is 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide is Nc1ccc(C(=O)NCc2ccc(S(=O)(=O)NNC(=O)CCCNc3ncc(C(F)(F)F)cc3Cl)s2)cc1.
What is the InChIKey of 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide?
The InChIKey is XEAXDGOMCKHCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O4S2/c23-17-10-14(22(24,25)26)11-29-20(17)28-9-1-2-18(33)31-32-38(35,36)19-8-7-16(37-19)12-30-21(34)13-3-5-15(27)6-4-13/h3-8,10-11,32H,1-2,9,12,27H2,(H,28,29)(H,30,34)(H,31,33).
What are the key properties of 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide?
4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide has a molecular weight of 591.04 g/mol, XLogP of 3.53, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoylamino]sulfamoyl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 11365350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).