[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid

C₃₂H₂₉ClN₆O₅S — CID 118417928

About [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid

[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid (PubChem CID 118417928) has the molecular formula C₃₂H₂₉ClN₆O₅S and a molecular weight of 645.14 g/mol. Its IUPAC name is [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid
• PubChem CID: 118417928
• Molecular Formula: C₃₂H₂₉ClN₆O₅S
• Molecular Weight: 645.14 g/mol
• Exact Mass: 644.16
• IUPAC Name: [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid
• SMILES: O=C(O)NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)CC1
• InChI: InChI=1S/C32H29ClN6O5S/c33-27-18-34-31(36-23-8-6-7-22(17-23)35-30(40)20-13-15-21(16-14-20)37-32(41)42)38-29(27)26-19-39(28-12-5-4-11-25(26)28)45(43,44)24-9-2-1-3-10-24/h1-12,17-21,37H,13-16H2,(H,35,40)(H,41,42)(H,34,36,38)
• InChIKey: YTRZRIHRNGIKEC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.14
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid?

The IUPAC name of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid (CID 118417928) is [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid.

What is the SMILES notation for [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid?

The canonical SMILES for [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)CC1.

What is the InChIKey of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid?

The InChIKey is YTRZRIHRNGIKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O5S/c33-27-18-34-31(36-23-8-6-7-22(17-23)35-30(40)20-13-15-21(16-14-20)37-32(41)42)38-29(27)26-19-39(28-12-5-4-11-25(26)28)45(43,44)24-9-2-1-3-10-24/h1-12,17-21,37H,13-16H2,(H,35,40)(H,41,42)(H,34,36,38).

What are the key properties of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid?

[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid has a molecular weight of 645.14 g/mol, XLogP of 6.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 118417928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118417928 — identifiers, structure, computed properties (public domain)

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