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

C30H27ClN2O4S — CID 129241626

IUPAC4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H27ClN2O4S/c31-28-13-12-24(38(34,35)33-22-6-2-1-3-7-22)18-21(28)20-36-30(15-16-30)27-19-32-17-14-25(27)26-8-4-5-9-29(26)37-23-10-11-23/h1-9,12-14,17-19,23,33H,10-11,15-16,20H2
InChIKeyQAHJPHHLKFTGJP-UHFFFAOYSA-N
MW547.08 g/mol
LogP6.95
Rot. Bonds10

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

4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide (PubChem CID 129241626) has the molecular formula C30H27ClN2O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide
PubChem CID129241626
Molecular FormulaC30H27ClN2O4S
Molecular Weight547.08 g/mol
Exact Mass546.14
IUPAC Name4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H27ClN2O4S/c31-28-13-12-24(38(34,35)33-22-6-2-1-3-7-22)18-21(28)20-36-30(15-16-30)27-19-32-17-14-25(27)26-8-4-5-9-29(26)37-23-10-11-23/h1-9,12-14,17-19,23,33H,10-11,15-16,20H2
InChIKeyQAHJPHHLKFTGJP-UHFFFAOYSA-N
XLogP6.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 56.95
H-Bond Donors ≤ 51
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-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]-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
N-[2-(4-benzyloxyphenyl)-3-(3-pyridyl)propyl]-4-chlorobenzenesulfonamide
CID 18950679
4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride
CID 22275226
4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide
CID 22275227
4-chloro-N-phenyl-N-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride
CID 22275292

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide (CID 129241626) is 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide is O=S(=O)(Nc1ccccc1)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-phenylbenzenesulfonamide?
The InChIKey is QAHJPHHLKFTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O4S/c31-28-13-12-24(38(34,35)33-22-6-2-1-3-7-22)18-21(28)20-36-30(15-16-30)27-19-32-17-14-25(27)26-8-4-5-9-29(26)37-23-10-11-23/h1-9,12-14,17-19,23,33H,10-11,15-16,20H2.
What are the key properties of 4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide?
4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-phenylbenzenesulfonamide has a molecular weight of 547.08 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 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-phenylbenzenesulfonamide is sourced from PubChem (CID 129241626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).