3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C24H26Cl3N3O5S — CID 66927449

IUPAC3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCS(=O)(=O)NC(=O)Cc1ccc(OC2CC3CCC(C2)N3C(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl3N3O5S/c1-36(33,34)29-23(31)9-14-2-7-22(21(27)8-14)35-19-11-17-5-6-18(12-19)30(17)24(32)28-13-15-3-4-16(25)10-20(15)26/h2-4,7-8,10,17-19H,5-6,9,11-13H2,1H3,(H,28,32)(H,29,31)
InChIKeyXFSNUNIXBNFWDM-UHFFFAOYSA-N
MW574.91 g/mol
LogP4.55
Rot. Bonds7

About 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 66927449) has the molecular formula C24H26Cl3N3O5S and a molecular weight of 574.91 g/mol. Its IUPAC name is 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID66927449
Molecular FormulaC24H26Cl3N3O5S
Molecular Weight574.91 g/mol
Exact Mass573.07
IUPAC Name3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCS(=O)(=O)NC(=O)Cc1ccc(OC2CC3CCC(C2)N3C(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl3N3O5S/c1-36(33,34)29-23(31)9-14-2-7-22(21(27)8-14)35-19-11-17-5-6-18(12-19)30(17)24(32)28-13-15-3-4-16(25)10-20(15)26/h2-4,7-8,10,17-19H,5-6,9,11-13H2,1H3,(H,28,32)(H,29,31)
InChIKeyXFSNUNIXBNFWDM-UHFFFAOYSA-N
XLogP4.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.91
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 66927449) is 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CS(=O)(=O)NC(=O)Cc1ccc(OC2CC3CCC(C2)N3C(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is XFSNUNIXBNFWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3N3O5S/c1-36(33,34)29-23(31)9-14-2-7-22(21(27)8-14)35-19-11-17-5-6-18(12-19)30(17)24(32)28-13-15-3-4-16(25)10-20(15)26/h2-4,7-8,10,17-19H,5-6,9,11-13H2,1H3,(H,28,32)(H,29,31).
What are the key properties of 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 574.91 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[2-(methanesulfonamido)-2-oxoethyl]phenoxy]-N-[(2,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 66927449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).