2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

C37H44ClN5O4S — CID 54583057

IUPAC2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCCOc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1
InChIInChI=1S/C37H44ClN5O4S/c1-3-47-31-8-6-7-27(22-31)37(15-18-41(19-16-37)36(44)26-11-14-32(38)35(21-26)48(39,45)46)17-20-42-28-12-13-29(42)24-30(23-28)43-25(2)40-33-9-4-5-10-34(33)43/h4-11,14,21-22,28-30H,3,12-13,15-20,23-24H2,1-2H3,(H2,39,45,46)
InChIKeyFDDYKRJKXUPHIE-UHFFFAOYSA-N
MW690.31 g/mol
LogP6.48
Rot. Bonds9

About 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54583057) has the molecular formula C37H44ClN5O4S and a molecular weight of 690.31 g/mol. Its IUPAC name is 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID54583057
Molecular FormulaC37H44ClN5O4S
Molecular Weight690.31 g/mol
Exact Mass689.28
IUPAC Name2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCCOc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1
InChIInChI=1S/C37H44ClN5O4S/c1-3-47-31-8-6-7-27(22-31)37(15-18-41(19-16-37)36(44)26-11-14-32(38)35(21-26)48(39,45)46)17-20-42-28-12-13-29(42)24-30(23-28)43-25(2)40-33-9-4-5-10-34(33)43/h4-11,14,21-22,28-30H,3,12-13,15-20,23-24H2,1-2H3,(H2,39,45,46)
InChIKeyFDDYKRJKXUPHIE-UHFFFAOYSA-N
XLogP6.48
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.31
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54583057) is 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is CCOc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1.
What is the InChIKey of 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is FDDYKRJKXUPHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN5O4S/c1-3-47-31-8-6-7-27(22-31)37(15-18-41(19-16-37)36(44)26-11-14-32(38)35(21-26)48(39,45)46)17-20-42-28-12-13-29(42)24-30(23-28)43-25(2)40-33-9-4-5-10-34(33)43/h4-11,14,21-22,28-30H,3,12-13,15-20,23-24H2,1-2H3,(H2,39,45,46).
What are the key properties of 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 690.31 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 54583057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).