4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H50ClN7O8S2 — CID 171585909

About 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585909) has the molecular formula C48H50ClN7O8S2 and a molecular weight of 952.56 g/mol. Its IUPAC name is 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171585909
• Molecular Formula: C48H50ClN7O8S2
• Molecular Weight: 952.56 g/mol
• Exact Mass: 951.29
• IUPAC Name: 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3ccc(Cl)cc3)cs2)C1
• InChI: InChI=1S/C48H50ClN7O8S2/c1-48(2)13-11-33(41(25-48)45-22-34(30-65-45)31-3-5-35(49)6-4-31)28-54-15-17-55(18-16-54)36-7-9-40(44(23-36)64-37-21-32-12-14-50-46(32)52-26-37)47(57)53-66(60,61)39-8-10-42(43(24-39)56(58)59)51-27-38-29-62-19-20-63-38/h3-10,12,14,21-24,26,30,38,51H,11,13,15-20,25,27-29H2,1-2H3,(H,50,52)(H,53,57)
• InChIKey: KPGKROPCWRMWHO-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.56
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585909) is 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3ccc(Cl)cc3)cs2)C1.

What is the InChIKey of 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is KPGKROPCWRMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50ClN7O8S2/c1-48(2)13-11-33(41(25-48)45-22-34(30-65-45)31-3-5-35(49)6-4-31)28-54-15-17-55(18-16-54)36-7-9-40(44(23-36)64-37-21-32-12-14-50-46(32)52-26-37)47(57)53-66(60,61)39-8-10-42(43(24-39)56(58)59)51-27-38-29-62-19-20-63-38/h3-10,12,14,21-24,26,30,38,51H,11,13,15-20,25,27-29H2,1-2H3,(H,50,52)(H,53,57).

What are the key properties of 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 952.56 g/mol, XLogP of 9.38, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-(4-chlorophenyl)thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).