4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide

C28H31ClN2O4S — CID 129242008

IUPAC4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H31ClN2O4S/c1-19(2)31(3)36(32,33)22-10-11-26(29)20(16-22)18-34-28(13-14-28)25-17-30-15-12-23(25)24-6-4-5-7-27(24)35-21-8-9-21/h4-7,10-12,15-17,19,21H,8-9,13-14,18H2,1-3H3
InChIKeyFVNDKVQYDCTNAS-UHFFFAOYSA-N
MW527.09 g/mol
LogP6.18
Rot. Bonds10

About 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide

4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 129242008) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID129242008
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H31ClN2O4S/c1-19(2)31(3)36(32,33)22-10-11-26(29)20(16-22)18-34-28(13-14-28)25-17-30-15-12-23(25)24-6-4-5-7-27(24)35-21-8-9-21/h4-7,10-12,15-17,19,21H,8-9,13-14,18H2,1-3H3
InChIKeyFVNDKVQYDCTNAS-UHFFFAOYSA-N
XLogP6.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-(4-chloro-6-methyl-3-pyridinyl)-2-fluoro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 91573418
4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 123601963
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
3-[1-[[2-Chloro-5-(trifluoromethyl)phenyl]methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
CID 129241628
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 129242008) is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)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-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is FVNDKVQYDCTNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-19(2)31(3)36(32,33)22-10-11-26(29)20(16-22)18-34-28(13-14-28)25-17-30-15-12-23(25)24-6-4-5-7-27(24)35-21-8-9-21/h4-7,10-12,15-17,19,21H,8-9,13-14,18H2,1-3H3.
What are the key properties of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide?
4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 527.09 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 129242008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).