3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide

C34H42ClN3O10S — CID 139424209

IUPAC3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
SMILESCN(CCC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C34H42ClN3O10S/c1-38(15-11-31(42)37-18-28(40)32(43)33(44)29(41)19-39)49(45,46)23-8-9-27(35)21(16-23)20-47-34(12-13-34)26-17-36-14-10-24(26)25-4-2-3-5-30(25)48-22-6-7-22/h2-5,8-10,14,16-17,22,28-29,32-33,39-41,43-44H,6-7,11-13,15,18-20H2,1H3,(H,37,42)
InChIKeyJQAMIPAKICSJSK-UHFFFAOYSA-N
MW720.24 g/mol
LogP1.71
Rot. Bonds18

About 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide

3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide (PubChem CID 139424209) has the molecular formula C34H42ClN3O10S and a molecular weight of 720.24 g/mol. Its IUPAC name is 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide.

Molecular Properties

Compound Name3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
PubChem CID139424209
Molecular FormulaC34H42ClN3O10S
Molecular Weight720.24 g/mol
Exact Mass719.23
IUPAC Name3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
SMILESCN(CCC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C34H42ClN3O10S/c1-38(15-11-31(42)37-18-28(40)32(43)33(44)29(41)19-39)49(45,46)23-8-9-27(35)21(16-23)20-47-34(12-13-34)26-17-36-14-10-24(26)25-4-2-3-5-30(25)48-22-6-7-22/h2-5,8-10,14,16-17,22,28-29,32-33,39-41,43-44H,6-7,11-13,15,18-20H2,1H3,(H,37,42)
InChIKeyJQAMIPAKICSJSK-UHFFFAOYSA-N
XLogP1.71
TPSA198.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.24
LogP ≤ 51.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The IUPAC name of 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide (CID 139424209) is 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide.
What is the SMILES notation for 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The canonical SMILES for 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide is CN(CCC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The InChIKey is JQAMIPAKICSJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O10S/c1-38(15-11-31(42)37-18-28(40)32(43)33(44)29(41)19-39)49(45,46)23-8-9-27(35)21(16-23)20-47-34(12-13-34)26-17-36-14-10-24(26)25-4-2-3-5-30(25)48-22-6-7-22/h2-5,8-10,14,16-17,22,28-29,32-33,39-41,43-44H,6-7,11-13,15,18-20H2,1H3,(H,37,42).
What are the key properties of 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide has a molecular weight of 720.24 g/mol, XLogP of 1.71, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide is sourced from PubChem (CID 139424209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).