2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide

C34H45ClFN3O4S — CID 46189292

IUPAC2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC2(CC1)CCC(c1cccc(F)c1)(N1CCCC1)CC2)C1CC1
InChIInChI=1S/C34H45ClFN3O4S/c1-26-6-4-9-30(35)32(26)44(41,42)39(29-10-11-29)22-23-43-25-31(40)37-20-16-33(17-21-37)12-14-34(15-13-33,38-18-2-3-19-38)27-7-5-8-28(36)24-27/h4-9,24,29H,2-3,10-23,25H2,1H3
InChIKeyOISBHQORFUPJQB-UHFFFAOYSA-N
MW646.27 g/mol
LogP6.13
Rot. Bonds10

About 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide

2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide (PubChem CID 46189292) has the molecular formula C34H45ClFN3O4S and a molecular weight of 646.27 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
PubChem CID46189292
Molecular FormulaC34H45ClFN3O4S
Molecular Weight646.27 g/mol
Exact Mass645.28
IUPAC Name2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC2(CC1)CCC(c1cccc(F)c1)(N1CCCC1)CC2)C1CC1
InChIInChI=1S/C34H45ClFN3O4S/c1-26-6-4-9-30(35)32(26)44(41,42)39(29-10-11-29)22-23-43-25-31(40)37-20-16-33(17-21-37)12-14-34(15-13-33,38-18-2-3-19-38)27-7-5-8-28(36)24-27/h4-9,24,29H,2-3,10-23,25H2,1H3
InChIKeyOISBHQORFUPJQB-UHFFFAOYSA-N
XLogP6.13
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.27
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclopropyl-6-methyl-N-[2-[2-oxo-2-[4-(3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethoxy]ethyl]benzenesulfonamide
CID 44252307
2-Chloro-N-cyclopropyl-N-[2-[2-[4-(3-fluorophenyl)-4-(3-pyrrolidin-1-yl-propyl)-piperidin-1-yl]-2-oxo-ethoxy]-ethyl]-6-methyl-benzenesulfonic acid amide
CID 44252308
2-[[1-(2-Chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 46189291
2-Chloro-N-[2-[2-[4-(3-chlorophenyl)-4-(3-pyrrolidin-1-yl-propyl)-piperidin-1-yl]-2-oxo-ethoxy]-ethyl]-N-cyclopropyl-6-methyl-benzenesulfonic acid amide
CID 44253045
2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 46188762
2-chloro-N-cyclopropyl-N-[2-[2-[9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
CID 46189475
2-[[1-(2-Chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 68593077
2-chloro-N-cyclopropyl-N-[2-[2-[9-(2,3-dihydrothiophen-2-yl)-9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
CID 70889020
2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
CID 143873838

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide (CID 46189292) is 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC2(CC1)CCC(c1cccc(F)c1)(N1CCCC1)CC2)C1CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
The InChIKey is OISBHQORFUPJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClFN3O4S/c1-26-6-4-9-30(35)32(26)44(41,42)39(29-10-11-29)22-23-43-25-31(40)37-20-16-33(17-21-37)12-14-34(15-13-33,38-18-2-3-19-38)27-7-5-8-28(36)24-27/h4-9,24,29H,2-3,10-23,25H2,1H3.
What are the key properties of 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?
2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide has a molecular weight of 646.27 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-N-[2-[2-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 46189292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).