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

C28H32ClN3O5S — CID 129241575

IUPACN-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide
SMILESNCCOCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H32ClN3O5S/c29-26-8-7-22(38(33,34)32-14-16-35-15-12-30)17-20(26)19-36-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)37-21-5-6-21/h1-4,7-9,13,17-18,21,32H,5-6,10-12,14-16,19,30H2
InChIKeyJFEDKBOIHRKWOQ-UHFFFAOYSA-N
MW558.10 g/mol
LogP4.40
Rot. Bonds14

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

N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide (PubChem CID 129241575) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide
PubChem CID129241575
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide
SMILESNCCOCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H32ClN3O5S/c29-26-8-7-22(38(33,34)32-14-16-35-15-12-30)17-20(26)19-36-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)37-21-5-6-21/h1-4,7-9,13,17-18,21,32H,5-6,10-12,14-16,19,30H2
InChIKeyJFEDKBOIHRKWOQ-UHFFFAOYSA-N
XLogP4.40
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-N-(2-{3-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-ethyl)-benzenesulfonamide
CID 19388089
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
1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129242068
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide (CID 129241575) is N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide is NCCOCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
The InChIKey is JFEDKBOIHRKWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c29-26-8-7-22(38(33,34)32-14-16-35-15-12-30)17-20(26)19-36-28(10-11-28)25-18-31-13-9-23(25)24-3-1-2-4-27(24)37-21-5-6-21/h1-4,7-9,13,17-18,21,32H,5-6,10-12,14-16,19,30H2.
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide has a molecular weight of 558.10 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide is sourced from PubChem (CID 129241575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).