N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide

C26H25ClN2O5S — CID 129242374

IUPACN-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C26H25ClN2O5S/c1-17(30)29-35(31,32)20-8-9-24(27)18(14-20)16-33-26(11-12-26)23-15-28-13-10-21(23)22-4-2-3-5-25(22)34-19-6-7-19/h2-5,8-10,13-15,19H,6-7,11-12,16H2,1H3,(H,29,30)
InChIKeyJSJPAVCYBAKXKQ-UHFFFAOYSA-N
MW513.02 g/mol
LogP4.97
Rot. Bonds9

About N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide

N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide (PubChem CID 129242374) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide
PubChem CID129242374
Molecular FormulaC26H25ClN2O5S
Molecular Weight513.02 g/mol
Exact Mass512.12
IUPAC NameN-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C26H25ClN2O5S/c1-17(30)29-35(31,32)20-8-9-24(27)18(14-20)16-33-26(11-12-26)23-15-28-13-10-21(23)22-4-2-3-5-25(22)34-19-6-7-19/h2-5,8-10,13-15,19H,6-7,11-12,16H2,1H3,(H,29,30)
InChIKeyJSJPAVCYBAKXKQ-UHFFFAOYSA-N
XLogP4.97
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(4-chloro-6-methyl-3-pyridinyl)-2-fluoro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 91573418
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241553
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241974
1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242026
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242029
4-Chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride
CID 129242221
4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide
CID 129242430
(2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 129242436
N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 129242468
tert-butyl N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]carbamate
CID 129242506
4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)pyridin-3-yl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 129242545
1-[4-[[4-Chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
CID 139424201

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide (CID 129242374) is N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide?
The InChIKey is JSJPAVCYBAKXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-17(30)29-35(31,32)20-8-9-24(27)18(14-20)16-33-26(11-12-26)23-15-28-13-10-21(23)22-4-2-3-5-25(22)34-19-6-7-19/h2-5,8-10,13-15,19H,6-7,11-12,16H2,1H3,(H,29,30).
What are the key properties of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide?
N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide has a molecular weight of 513.02 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 129242374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).