4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide

C37H46ClN3O10S — CID 129241914

IUPAC4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CCC(NS(=O)(=O)c2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CC1
InChIInChI=1S/C37H46ClN3O10S/c38-30-12-11-26(52(48,49)41-24-7-5-22(6-8-24)36(47)40-19-31(43)34(45)35(46)32(44)20-42)17-23(30)21-50-37(14-15-37)29-18-39-16-13-27(29)28-3-1-2-4-33(28)51-25-9-10-25/h1-4,11-13,16-18,22,24-25,31-32,34-35,41-46H,5-10,14-15,19-21H2,(H,40,47)/t22?,24?,31-,32+,34+,35+/m0/s1
InChIKeyXZUHYJPDETVSGY-KQGJLPOCSA-N
MW760.31 g/mol
LogP2.54
Rot. Bonds17

About 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide

4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide (PubChem CID 129241914) has the molecular formula C37H46ClN3O10S and a molecular weight of 760.31 g/mol. Its IUPAC name is 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide
PubChem CID129241914
Molecular FormulaC37H46ClN3O10S
Molecular Weight760.31 g/mol
Exact Mass759.26
IUPAC Name4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CCC(NS(=O)(=O)c2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CC1
InChIInChI=1S/C37H46ClN3O10S/c38-30-12-11-26(52(48,49)41-24-7-5-22(6-8-24)36(47)40-19-31(43)34(45)35(46)32(44)20-42)17-23(30)21-50-37(14-15-37)29-18-39-16-13-27(29)28-3-1-2-4-33(28)51-25-9-10-25/h1-4,11-13,16-18,22,24-25,31-32,34-35,41-46H,5-10,14-15,19-21H2,(H,40,47)/t22?,24?,31-,32+,34+,35+/m0/s1
InChIKeyXZUHYJPDETVSGY-KQGJLPOCSA-N
XLogP2.54
TPSA207.77 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.31
LogP ≤ 52.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide (CID 129241914) is 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide is O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CCC(NS(=O)(=O)c2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CC1.
What is the InChIKey of 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide?
The InChIKey is XZUHYJPDETVSGY-KQGJLPOCSA-N. The full InChI is InChI=1S/C37H46ClN3O10S/c38-30-12-11-26(52(48,49)41-24-7-5-22(6-8-24)36(47)40-19-31(43)34(45)35(46)32(44)20-42)17-23(30)21-50-37(14-15-37)29-18-39-16-13-27(29)28-3-1-2-4-33(28)51-25-9-10-25/h1-4,11-13,16-18,22,24-25,31-32,34-35,41-46H,5-10,14-15,19-21H2,(H,40,47)/t22?,24?,31-,32+,34+,35+/m0/s1.
What are the key properties of 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide?
4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide has a molecular weight of 760.31 g/mol, XLogP of 2.54, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 129241914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).