4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide

C38H48ClFN2O10S — CID 153224575

About 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide

4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide (PubChem CID 153224575) has the molecular formula C38H48ClFN2O10S and a molecular weight of 779.32 g/mol. Its IUPAC name is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide
• PubChem CID: 153224575
• Molecular Formula: C38H48ClFN2O10S
• Molecular Weight: 779.32 g/mol
• Exact Mass: 778.27
• IUPAC Name: 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide
• SMILES: CN(CCCCCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
• InChI: InChI=1S/C38H48ClFN2O10S/c1-42(18-6-2-3-7-25(44)10-13-32(45)36(47)37(48)33(46)22-43)53(49,50)35-19-24(30(39)20-31(35)40)23-51-38(15-16-38)29-21-41-17-14-27(29)28-8-4-5-9-34(28)52-26-11-12-26/h4-5,8-9,14,17,19-21,26,32-33,36-37,43,45-48H,2-3,6-7,10-13,15-16,18,22-23H2,1H3/t32-,33+,36+,37+/m0/s1
• InChIKey: WOIIJEMEJRDEOD-HNPAOZEISA-N
• XLogP: 4.25
• TPSA: 186.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.32
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
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 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide?

The IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide (CID 153224575) is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide is CN(CCCCCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.

What is the InChIKey of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide?

The InChIKey is WOIIJEMEJRDEOD-HNPAOZEISA-N. The full InChI is InChI=1S/C38H48ClFN2O10S/c1-42(18-6-2-3-7-25(44)10-13-32(45)36(47)37(48)33(46)22-43)53(49,50)35-19-24(30(39)20-31(35)40)23-51-38(15-16-38)29-21-41-17-14-27(29)28-8-4-5-9-34(28)52-26-11-12-26/h4-5,8-9,14,17,19-21,26,32-33,36-37,43,45-48H,2-3,6-7,10-13,15-16,18,22-23H2,1H3/t32-,33+,36+,37+/m0/s1.

What are the key properties of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide?

4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide has a molecular weight of 779.32 g/mol, XLogP of 4.25, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-methyl-N-[(9S,10R,11R,12R)-9,10,11,12,13-pentahydroxy-6-oxotridecyl]benzenesulfonamide is sourced from PubChem (CID 153224575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).