4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide

C29H31ClN2O5S — CID 129241957

IUPAC4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C29H31ClN2O5S/c30-27-8-7-23(38(33,34)32-21-10-15-35-16-11-21)17-20(27)19-36-29(12-13-29)26-18-31-14-9-24(26)25-3-1-2-4-28(25)37-22-5-6-22/h1-4,7-9,14,17-18,21-22,32H,5-6,10-13,15-16,19H2
InChIKeyIEDZSCOSJLXBQZ-UHFFFAOYSA-N
MW555.10 g/mol
LogP5.61
Rot. Bonds10

About 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide

4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 129241957) has the molecular formula C29H31ClN2O5S and a molecular weight of 555.10 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide
PubChem CID129241957
Molecular FormulaC29H31ClN2O5S
Molecular Weight555.10 g/mol
Exact Mass554.16
IUPAC Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C29H31ClN2O5S/c30-27-8-7-23(38(33,34)32-21-10-15-35-16-11-21)17-20(27)19-36-29(12-13-29)26-18-31-14-9-24(26)25-3-1-2-4-28(25)37-22-5-6-22/h1-4,7-9,14,17-18,21-22,32H,5-6,10-13,15-16,19H2
InChIKeyIEDZSCOSJLXBQZ-UHFFFAOYSA-N
XLogP5.61
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 55.61
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]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
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
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
4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 166863904
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea
CID 166863983

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide (CID 129241957) is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide is O=S(=O)(NC1CCOCC1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is IEDZSCOSJLXBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O5S/c30-27-8-7-23(38(33,34)32-21-10-15-35-16-11-21)17-20(27)19-36-29(12-13-29)26-18-31-14-9-24(26)25-3-1-2-4-28(25)37-22-5-6-22/h1-4,7-9,14,17-18,21-22,32H,5-6,10-13,15-16,19H2.
What are the key properties of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide?
4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 555.10 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 129241957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).