4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide

C45H43Cl2FN6O7S4 — CID 87757732

IUPAC4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClFN2O4S2.C21H21ClN4O3S2/c25-19-5-1-18(2-6-19)24(30)27-15-21-9-10-22(33-21)34(31,32)28-13-11-17(12-14-28)23(29)16-3-7-20(26)8-4-16;22-17-6-4-16(5-7-17)21(27)24-15-18-8-9-20(30-18)31(28,29)26-13-11-25(12-14-26)19-3-1-2-10-23-19/h1-10,17H,11-15H2,(H,27,30);1-10H,11-15H2,(H,24,27)
InChIKeyNHGVDVSYECRAOV-UHFFFAOYSA-N
MW998.05 g/mol
LogP7.99
Rot. Bonds13

About 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 87757732) has the molecular formula C45H43Cl2FN6O7S4 and a molecular weight of 998.05 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID87757732
Molecular FormulaC45H43Cl2FN6O7S4
Molecular Weight998.05 g/mol
Exact Mass996.14
IUPAC Name4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClFN2O4S2.C21H21ClN4O3S2/c25-19-5-1-18(2-6-19)24(30)27-15-21-9-10-22(33-21)34(31,32)28-13-11-17(12-14-28)23(29)16-3-7-20(26)8-4-16;22-17-6-4-16(5-7-17)21(27)24-15-18-8-9-20(30-18)31(28,29)26-13-11-25(12-14-26)19-3-1-2-10-23-19/h1-10,17H,11-15H2,(H,27,30);1-10H,11-15H2,(H,24,27)
InChIKeyNHGVDVSYECRAOV-UHFFFAOYSA-N
XLogP7.99
TPSA166.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.05
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide (CID 87757732) is 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is NHGVDVSYECRAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O4S2.C21H21ClN4O3S2/c25-19-5-1-18(2-6-19)24(30)27-15-21-9-10-22(33-21)34(31,32)28-13-11-17(12-14-28)23(29)16-3-7-20(26)8-4-16;22-17-6-4-16(5-7-17)21(27)24-15-18-8-9-20(30-18)31(28,29)26-13-11-25(12-14-26)19-3-1-2-10-23-19/h1-10,17H,11-15H2,(H,27,30);1-10H,11-15H2,(H,24,27).
What are the key properties of 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 998.05 g/mol, XLogP of 7.99, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 87757732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).