4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide

C39H50ClFN2O9S — CID 162029335

About 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide

4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide (PubChem CID 162029335) has the molecular formula C39H50ClFN2O9S and a molecular weight of 777.35 g/mol. Its IUPAC name is 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide
• PubChem CID: 162029335
• Molecular Formula: C39H50ClFN2O9S
• Molecular Weight: 777.35 g/mol
• Exact Mass: 776.29
• IUPAC Name: 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide
• SMILES: CN(CCCCCC(=O)C[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1cc(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
• InChI: InChI=1S/C39H50ClFN2O9S/c1-43(18-6-2-3-7-27(46)19-26(23-44)37(48)38(49)34(47)24-45)53(50,51)36-20-25(32(40)21-33(36)41)12-14-39(15-16-39)31-22-42-17-13-29(31)30-8-4-5-9-35(30)52-28-10-11-28/h4-5,8-9,13,17,20-22,26,28,34,37-38,44-45,47-49H,2-3,6-7,10-12,14-16,18-19,23-24H2,1H3/t26-,34+,37+,38+/m0/s1
• InChIKey: YVURYVNEKCAJOL-ZIDOVHQWSA-N
• XLogP: 4.57
• TPSA: 177.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.35
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide?

The IUPAC name of 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide (CID 162029335) is 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide is CN(CCCCCC(=O)C[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1cc(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.

What is the InChIKey of 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide?

The InChIKey is YVURYVNEKCAJOL-ZIDOVHQWSA-N. The full InChI is InChI=1S/C39H50ClFN2O9S/c1-43(18-6-2-3-7-27(46)19-26(23-44)37(48)38(49)34(47)24-45)53(50,51)36-20-25(32(40)21-33(36)41)12-14-39(15-16-39)31-22-42-17-13-29(31)30-8-4-5-9-35(30)52-28-10-11-28/h4-5,8-9,13,17,20-22,26,28,34,37-38,44-45,47-49H,2-3,6-7,10-12,14-16,18-19,23-24H2,1H3/t26-,34+,37+,38+/m0/s1.

What are the key properties of 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide?

4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide has a molecular weight of 777.35 g/mol, XLogP of 4.57, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide is sourced from PubChem (CID 162029335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).