2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

C36H44ClN3O10S — CID 129241543

IUPAC2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1CN(S(=O)(=O)c2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)C1
InChIInChI=1S/C36H44ClN3O10S/c1-39(19-30(42)34(45)35(46)31(43)20-41)33(44)14-22-17-40(18-22)51(47,48)25-8-9-29(37)23(15-25)21-49-36(11-12-36)28-16-38-13-10-26(28)27-4-2-3-5-32(27)50-24-6-7-24/h2-5,8-10,13,15-16,22,24,30-31,34-35,41-43,45-46H,6-7,11-12,14,17-21H2,1H3/t30-,31+,34+,35+/m0/s1
InChIKeyKKXKRIIAMZAQSW-AYUYYREQSA-N
MW746.28 g/mol
LogP2.05
Rot. Bonds17

About 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (PubChem CID 129241543) has the molecular formula C36H44ClN3O10S and a molecular weight of 746.28 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.

Molecular Properties

Compound Name2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
PubChem CID129241543
Molecular FormulaC36H44ClN3O10S
Molecular Weight746.28 g/mol
Exact Mass745.24
IUPAC Name2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1CN(S(=O)(=O)c2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)C1
InChIInChI=1S/C36H44ClN3O10S/c1-39(19-30(42)34(45)35(46)31(43)20-41)33(44)14-22-17-40(18-22)51(47,48)25-8-9-29(37)23(15-25)21-49-36(11-12-36)28-16-38-13-10-26(28)27-4-2-3-5-32(27)50-24-6-7-24/h2-5,8-10,13,15-16,22,24,30-31,34-35,41-43,45-46H,6-7,11-12,14,17-21H2,1H3/t30-,31+,34+,35+/m0/s1
InChIKeyKKXKRIIAMZAQSW-AYUYYREQSA-N
XLogP2.05
TPSA190.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.28
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The IUPAC name of 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (CID 129241543) is 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.
What is the SMILES notation for 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The canonical SMILES for 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1CN(S(=O)(=O)c2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)C1.
What is the InChIKey of 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The InChIKey is KKXKRIIAMZAQSW-AYUYYREQSA-N. The full InChI is InChI=1S/C36H44ClN3O10S/c1-39(19-30(42)34(45)35(46)31(43)20-41)33(44)14-22-17-40(18-22)51(47,48)25-8-9-29(37)23(15-25)21-49-36(11-12-36)28-16-38-13-10-26(28)27-4-2-3-5-32(27)50-24-6-7-24/h2-5,8-10,13,15-16,22,24,30-31,34-35,41-43,45-46H,6-7,11-12,14,17-21H2,1H3/t30-,31+,34+,35+/m0/s1.
What are the key properties of 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide has a molecular weight of 746.28 g/mol, XLogP of 2.05, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is sourced from PubChem (CID 129241543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).