N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide

C54H57N9O8S5 — CID 87585160

About N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide

N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide (PubChem CID 87585160) has the molecular formula C54H57N9O8S5 and a molecular weight of 1120.44 g/mol. Its IUPAC name is N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 87585160
• Molecular Formula: C54H57N9O8S5
• Molecular Weight: 1120.44 g/mol
• Exact Mass: 1119.29
• IUPAC Name: N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)NCCCCCNc1nc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cs1.O=S(=O)(NCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1)c1cccc2cccnc12
• InChI: InChI=1S/C28H27N5O3S2.C26H30N4O5S3/c34-38(35,26-10-4-8-21-9-5-15-29-27(21)26)30-17-19-11-13-22(14-12-19)31-28-32-24(18-37-28)25-16-23(33-36-25)20-6-2-1-3-7-20;1-20-11-12-24(35-2)25(17-20)37(31,32)28-15-8-4-7-14-27-26-29-23(19-36-26)21-13-16-30(18-21)38(33,34)22-9-5-3-6-10-22/h1-10,15-16,18-19,22,30H,11-14,17H2,(H,31,32);3,5-6,9-13,16-19,28H,4,7-8,14-15H2,1-2H3,(H,27,29)
• InChIKey: KUTCBDPNRRBBFJ-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 229.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.44
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide (CID 87585160) is N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCCCCNc1nc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cs1.O=S(=O)(NCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1)c1cccc2cccnc12.

What is the InChIKey of N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?

The InChIKey is KUTCBDPNRRBBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S2.C26H30N4O5S3/c34-38(35,26-10-4-8-21-9-5-15-29-27(21)26)30-17-19-11-13-22(14-12-19)31-28-32-24(18-37-28)25-16-23(33-36-25)20-6-2-1-3-7-20;1-20-11-12-24(35-2)25(17-20)37(31,32)28-15-8-4-7-14-27-26-29-23(19-36-26)21-13-16-30(18-21)38(33,34)22-9-5-3-6-10-22/h1-10,15-16,18-19,22,30H,11-14,17H2,(H,31,32);3,5-6,9-13,16-19,28H,4,7-8,14-15H2,1-2H3,(H,27,29).

What are the key properties of N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?

N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide has a molecular weight of 1120.44 g/mol, XLogP of 10.69, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]-2-methoxy-5-methylbenzenesulfonamide;N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 87585160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).