N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide

C45H52ClN7O7S — CID 169177767

About N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide

N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide (PubChem CID 169177767) has the molecular formula C45H52ClN7O7S and a molecular weight of 870.47 g/mol. Its IUPAC name is N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide
• PubChem CID: 169177767
• Molecular Formula: C45H52ClN7O7S
• Molecular Weight: 870.47 g/mol
• Exact Mass: 869.33
• IUPAC Name: N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H52ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,44,48,50,54H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)
• InChIKey: FOFILHLLVJCQFA-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 175.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.47
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide?

The IUPAC name of N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide (CID 169177767) is N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide.

What is the SMILES notation for N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide?

The canonical SMILES for N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide is CC1(C)CCC(CN2CCN(c3ccc(C(O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide?

The InChIKey is FOFILHLLVJCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,44,48,50,54H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49).

What are the key properties of N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide?

N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide has a molecular weight of 870.47 g/mol, XLogP of 8.51, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-hydroxymethyl]-3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 169177767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).