N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H52N6O7S — CID 155600554

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600554) has the molecular formula C46H52N6O7S and a molecular weight of 833.02 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600554
• Molecular Formula: C46H52N6O7S
• Molecular Weight: 833.02 g/mol
• Exact Mass: 832.36
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1CC1CCCN1C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1
• InChI: InChI=1S/C46H52N6O7S/c1-30(2)40-8-4-3-6-34(40)24-37-7-5-21-51(37)36-12-9-32(10-13-36)33-11-15-41(44(26-33)59-38-25-35-17-20-47-45(35)49-29-38)46(53)50-60(56,57)39-14-16-42(43(27-39)52(54)55)48-28-31-18-22-58-23-19-31/h3-4,6,8-9,11,14-17,20,25-27,29-31,36-37,48H,5,7,10,12-13,18-19,21-24,28H2,1-2H3,(H,47,49)(H,50,53)
• InChIKey: YMRQLRIGWUTSFW-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 168.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.02
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600554) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1CC1CCCN1C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YMRQLRIGWUTSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O7S/c1-30(2)40-8-4-3-6-34(40)24-37-7-5-21-51(37)36-12-9-32(10-13-36)33-11-15-41(44(26-33)59-38-25-35-17-20-47-45(35)49-29-38)46(53)50-60(56,57)39-14-16-42(43(27-39)52(54)55)48-28-31-18-22-58-23-19-31/h3-4,6,8-9,11,14-17,20,25-27,29-31,36-37,48H,5,7,10,12-13,18-19,21-24,28H2,1-2H3,(H,47,49)(H,50,53).

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 833.02 g/mol, XLogP of 8.99, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-[(2-propan-2-ylphenyl)methyl]pyrrolidin-1-yl]cyclohexen-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).