5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide

C30H32FN3O4S — CID 11649677

About 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide

5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide (PubChem CID 11649677) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide
• PubChem CID: 11649677
• Molecular Formula: C30H32FN3O4S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.21
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)NC4CCOCC4)c(-c4cccc(F)c4)c3c2)cc1
• InChI: InChI=1S/C30H32FN3O4S/c1-30(2,3)20-7-10-24(11-8-20)39(36,37)34-23-9-12-26-25(18-23)27(19-5-4-6-21(31)17-19)28(33-26)29(35)32-22-13-15-38-16-14-22/h4-12,17-18,22,33-34H,13-16H2,1-3H3,(H,32,35)
• InChIKey: BSCOPJMAWXXIIN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide?

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide (CID 11649677) is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide?

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)NC4CCOCC4)c(-c4cccc(F)c4)c3c2)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide?

The InChIKey is BSCOPJMAWXXIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-30(2,3)20-7-10-24(11-8-20)39(36,37)34-23-9-12-26-25(18-23)27(19-5-4-6-21(31)17-19)28(33-26)29(35)32-22-13-15-38-16-14-22/h4-12,17-18,22,33-34H,13-16H2,1-3H3,(H,32,35).

What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide?

5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 11649677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).