(4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid

C27H23ClN4O5S2 — CID 175597176

About (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid

(4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid (PubChem CID 175597176) has the molecular formula C27H23ClN4O5S2 and a molecular weight of 583.09 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid
• PubChem CID: 175597176
• Molecular Formula: C27H23ClN4O5S2
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.08
• IUPAC Name: (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid
• SMILES: COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)N(c3ccc(Cl)cc3)S(=O)(=O)O)n2)cc1
• InChI: InChI=1S/C27H23ClN4O5S2/c1-37-21-12-6-17(7-13-21)24-16-38-27(30-24)31-26(33)25(14-18-15-29-23-5-3-2-4-22(18)23)32(39(34,35)36)20-10-8-19(28)9-11-20/h2-13,15-16,25,29H,14H2,1H3,(H,30,31,33)(H,34,35,36)/t25-/m0/s1
• InChIKey: JORJZBRLKGDTJA-VWLOTQADSA-N
• XLogP: 5.81
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid?

The IUPAC name of (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid (CID 175597176) is (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid.

What is the SMILES notation for (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid?

The canonical SMILES for (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid is COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)N(c3ccc(Cl)cc3)S(=O)(=O)O)n2)cc1.

What is the InChIKey of (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid?

The InChIKey is JORJZBRLKGDTJA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23ClN4O5S2/c1-37-21-12-6-17(7-13-21)24-16-38-27(30-24)31-26(33)25(14-18-15-29-23-5-3-2-4-22(18)23)32(39(34,35)36)20-10-8-19(28)9-11-20/h2-13,15-16,25,29H,14H2,1H3,(H,30,31,33)(H,34,35,36)/t25-/m0/s1.

What are the key properties of (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid?

(4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid has a molecular weight of 583.09 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[(2S)-3-(1H-indol-3-yl)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfamic acid is sourced from PubChem (CID 175597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).