3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide

C24H30ClF3N4O3S — CID 90096413

About 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide

3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide (PubChem CID 90096413) has the molecular formula C24H30ClF3N4O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide
• PubChem CID: 90096413
• Molecular Formula: C24H30ClF3N4O3S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.17
• IUPAC Name: 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide
• SMILES: Cn1c(C2CC2)c(Cl)c2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN[C@@H](C(F)(F)F)C4)CC3)cc21
• InChI: InChI=1S/C24H30ClF3N4O3S/c1-31-19-12-17(8-9-18(19)21(25)22(31)14-2-3-14)36(34,35)30-16-6-4-15(5-7-16)23(33)32-11-10-29-20(13-32)24(26,27)28/h8-9,12,14-16,20,29-30H,2-7,10-11,13H2,1H3/t15?,16?,20-/m1/s1
• InChIKey: HQBACOBBUXWFFX-ALLBUHFWSA-N
• XLogP: 3.91
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide?

The IUPAC name of 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide (CID 90096413) is 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide.

What is the SMILES notation for 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide?

The canonical SMILES for 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide is Cn1c(C2CC2)c(Cl)c2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCN[C@@H](C(F)(F)F)C4)CC3)cc21.

What is the InChIKey of 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide?

The InChIKey is HQBACOBBUXWFFX-ALLBUHFWSA-N. The full InChI is InChI=1S/C24H30ClF3N4O3S/c1-31-19-12-17(8-9-18(19)21(25)22(31)14-2-3-14)36(34,35)30-16-6-4-15(5-7-16)23(33)32-11-10-29-20(13-32)24(26,27)28/h8-9,12,14-16,20,29-30H,2-7,10-11,13H2,1H3/t15?,16?,20-/m1/s1.

What are the key properties of 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide?

3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide has a molecular weight of 547.04 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3R)-3-(trifluoromethyl)piperazine-1-carbonyl]cyclohexyl]indole-6-sulfonamide is sourced from PubChem (CID 90096413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).