4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide

C45H49ClN6O8S2 — CID 118347475

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (PubChem CID 118347475) has the molecular formula C45H49ClN6O8S2 and a molecular weight of 901.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
• PubChem CID: 118347475
• Molecular Formula: C45H49ClN6O8S2
• Molecular Weight: 901.51 g/mol
• Exact Mass: 900.27
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N(C(O)O)C5CCSC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H49ClN6O8S2/c1-45(2)16-13-31(38(26-45)29-3-5-32(46)6-4-29)27-49-18-20-50(21-19-49)33-7-10-37(42(24-33)60-35-8-11-39-30(23-35)14-17-47-39)43(53)48-62(58,59)36-9-12-40(41(25-36)52(56)57)51(44(54)55)34-15-22-61-28-34/h3-12,14,17,23-25,34,44,47,54-55H,13,15-16,18-22,26-28H2,1-2H3,(H,48,53)
• InChIKey: GMRNNZZSEUCGMP-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 181.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.51
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (CID 118347475) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N(C(O)O)C5CCSC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The InChIKey is GMRNNZZSEUCGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClN6O8S2/c1-45(2)16-13-31(38(26-45)29-3-5-32(46)6-4-29)27-49-18-20-50(21-19-49)33-7-10-37(42(24-33)60-35-8-11-39-30(23-35)14-17-47-39)43(53)48-62(58,59)36-9-12-40(41(25-36)52(56)57)51(44(54)55)34-15-22-61-28-34/h3-12,14,17,23-25,34,44,47,54-55H,13,15-16,18-22,26-28H2,1-2H3,(H,48,53).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 901.51 g/mol, XLogP of 8.01, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[dihydroxymethyl(thiolan-3-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 118347475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).