4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C43H41Cl2N7O10S4 — CID 159650638

IUPAC4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O5S2.C21H20ClN3O5S2/c23-17-3-1-16(2-4-17)22(28)24-15-20-9-10-21(33-20)34(31,32)26-13-11-25(12-14-26)18-5-7-19(8-6-18)27(29)30;22-16-5-3-15(4-6-16)20(26)23-14-17-7-8-19(31-17)32(28,29)25-11-9-24(10-12-25)21(27)18-2-1-13-30-18/h1-10H,11-15H2,(H,24,28);1-8,13H,9-12,14H2,(H,23,26)
InChIKeyMRNHAXYYFMPWNJ-UHFFFAOYSA-N
MW1015.01 g/mol
LogP6.82
Rot. Bonds13

About 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 159650638) has the molecular formula C43H41Cl2N7O10S4 and a molecular weight of 1015.01 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID159650638
Molecular FormulaC43H41Cl2N7O10S4
Molecular Weight1015.01 g/mol
Exact Mass1013.12
IUPAC Name4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O5S2.C21H20ClN3O5S2/c23-17-3-1-16(2-4-17)22(28)24-15-20-9-10-21(33-20)34(31,32)26-13-11-25(12-14-26)18-5-7-19(8-6-18)27(29)30;22-16-5-3-15(4-6-16)20(26)23-14-17-7-8-19(31-17)32(28,29)25-11-9-24(10-12-25)21(27)18-2-1-13-30-18/h1-10H,11-15H2,(H,24,28);1-8,13H,9-12,14H2,(H,23,26)
InChIKeyMRNHAXYYFMPWNJ-UHFFFAOYSA-N
XLogP6.82
TPSA212.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.01
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 159650638) is 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is MRNHAXYYFMPWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S2.C21H20ClN3O5S2/c23-17-3-1-16(2-4-17)22(28)24-15-20-9-10-21(33-20)34(31,32)26-13-11-25(12-14-26)18-5-7-19(8-6-18)27(29)30;22-16-5-3-15(4-6-16)20(26)23-14-17-7-8-19(31-17)32(28,29)25-11-9-24(10-12-25)21(27)18-2-1-13-30-18/h1-10H,11-15H2,(H,24,28);1-8,13H,9-12,14H2,(H,23,26).
What are the key properties of 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1015.01 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 159650638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).