(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C23H28Cl2N4O3S — CID 118267400

IUPAC(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCN(C)C[C@H]1CN(Cc2ccccn2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H28Cl2N4O3S/c1-27(2)13-16-14-28(15-19-6-3-4-9-26-19)23(30)22-8-5-7-21(16)29(22)33(31,32)20-11-17(24)10-18(25)12-20/h3-4,6,9-12,16,21-22H,5,7-8,13-15H2,1-2H3/t16-,21-,22?/m0/s1
InChIKeyKIAIKJWWYYYSJC-HYAAYGGESA-N
MW511.48 g/mol
LogP3.52
Rot. Bonds6

About (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118267400) has the molecular formula C23H28Cl2N4O3S and a molecular weight of 511.48 g/mol. Its IUPAC name is (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118267400
Molecular FormulaC23H28Cl2N4O3S
Molecular Weight511.48 g/mol
Exact Mass510.13
IUPAC Name(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCN(C)C[C@H]1CN(Cc2ccccn2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H28Cl2N4O3S/c1-27(2)13-16-14-28(15-19-6-3-4-9-26-19)23(30)22-8-5-7-21(16)29(22)33(31,32)20-11-17(24)10-18(25)12-20/h3-4,6,9-12,16,21-22H,5,7-8,13-15H2,1-2H3/t16-,21-,22?/m0/s1
InChIKeyKIAIKJWWYYYSJC-HYAAYGGESA-N
XLogP3.52
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118267400) is (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is CN(C)C[C@H]1CN(Cc2ccccn2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is KIAIKJWWYYYSJC-HYAAYGGESA-N. The full InChI is InChI=1S/C23H28Cl2N4O3S/c1-27(2)13-16-14-28(15-19-6-3-4-9-26-19)23(30)22-8-5-7-21(16)29(22)33(31,32)20-11-17(24)10-18(25)12-20/h3-4,6,9-12,16,21-22H,5,7-8,13-15H2,1-2H3/t16-,21-,22?/m0/s1.
What are the key properties of (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 511.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118267400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).