1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea

C59H66Cl2N6O9S2 — CID 129257815

About 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea

1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea (PubChem CID 129257815) has the molecular formula C59H66Cl2N6O9S2 and a molecular weight of 1138.25 g/mol. Its IUPAC name is 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea.

Molecular Properties

• Compound Name: 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea
• PubChem CID: 129257815
• Molecular Formula: C59H66Cl2N6O9S2
• Molecular Weight: 1138.25 g/mol
• Exact Mass: 1136.37
• IUPAC Name: 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea
• SMILES: CN(CCCCNC(=O)NCCCCN(C)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C59H66Cl2N6O9S2/c1-66(77(69,70)45-19-21-53(60)41(35-45)39-73-58(25-26-58)51-37-62-31-23-47(51)49-11-3-5-13-55(49)75-43-15-16-43)33-9-7-29-64-57(68)65-30-8-10-34-67(2)78(71,72)46-20-22-54(61)42(36-46)40-74-59(27-28-59)52-38-63-32-24-48(52)50-12-4-6-14-56(50)76-44-17-18-44/h3-6,11-14,19-24,31-32,35-38,43-44H,7-10,15-18,25-30,33-34,39-40H2,1-2H3,(H2,64,65,68)
• InChIKey: XLPQPKKHVSIAJL-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 178.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.25
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea?

The IUPAC name of 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea (CID 129257815) is 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea.

What is the SMILES notation for 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea?

The canonical SMILES for 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea is CN(CCCCNC(=O)NCCCCN(C)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea?

The InChIKey is XLPQPKKHVSIAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66Cl2N6O9S2/c1-66(77(69,70)45-19-21-53(60)41(35-45)39-73-58(25-26-58)51-37-62-31-23-47(51)49-11-3-5-13-55(49)75-43-15-16-43)33-9-7-29-64-57(68)65-30-8-10-34-67(2)78(71,72)46-20-22-54(61)42(36-46)40-74-59(27-28-59)52-38-63-32-24-48(52)50-12-4-6-14-56(50)76-44-17-18-44/h3-6,11-14,19-24,31-32,35-38,43-44H,7-10,15-18,25-30,33-34,39-40H2,1-2H3,(H2,64,65,68).

What are the key properties of 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea?

1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea has a molecular weight of 1138.25 g/mol, XLogP of 11.41, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea is sourced from PubChem (CID 129257815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).