(4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one

C26H33Cl2N3O4S — CID 177295794

IUPAC(4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one
SMILESC=C[C@H]1[C@@H]2CC[C@@H](C(=O)N3CCC(C)CC3)N2C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H33Cl2N3O4S/c1-3-20-21-7-8-23(25(32)29-11-9-16(2)10-12-29)30(21)26(33)24-6-4-5-22(20)31(24)36(34,35)19-14-17(27)13-18(28)15-19/h3,13-16,20-24H,1,4-12H2,2H3/t20-,21-,22-,23-,24?/m0/s1
InChIKeyZDFCLTATLBTPKV-KYWCHSSTSA-N
MW554.54 g/mol
LogP4.34
Rot. Bonds4

About (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one

(4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one (PubChem CID 177295794) has the molecular formula C26H33Cl2N3O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one.

Molecular Properties

Compound Name(4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one
PubChem CID177295794
Molecular FormulaC26H33Cl2N3O4S
Molecular Weight554.54 g/mol
Exact Mass553.16
IUPAC Name(4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one
SMILESC=C[C@H]1[C@@H]2CC[C@@H](C(=O)N3CCC(C)CC3)N2C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H33Cl2N3O4S/c1-3-20-21-7-8-23(25(32)29-11-9-16(2)10-12-29)30(21)26(33)24-6-4-5-22(20)31(24)36(34,35)19-14-17(27)13-18(28)15-19/h3,13-16,20-24H,1,4-12H2,2H3/t20-,21-,22-,23-,24?/m0/s1
InChIKeyZDFCLTATLBTPKV-KYWCHSSTSA-N
XLogP4.34
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249541
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249538
5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 123624348
(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249571
(5S)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249515
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249528
(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249562
(1S,6R)-10-(3,5-dichlorophenyl)sulfonyl-3,10-diazabicyclo[4.3.1]decane-2,5-dione
CID 140762103
(4-methylpiperidin-1-yl)-[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 55873374
3-chloro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366949
[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110305811
(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257780

Frequently Asked Questions

What is the IUPAC name of (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one?
The IUPAC name of (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one (CID 177295794) is (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one.
What is the SMILES notation for (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one?
The canonical SMILES for (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one is C=C[C@H]1[C@@H]2CC[C@@H](C(=O)N3CCC(C)CC3)N2C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one?
The InChIKey is ZDFCLTATLBTPKV-KYWCHSSTSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S/c1-3-20-21-7-8-23(25(32)29-11-9-16(2)10-12-29)30(21)26(33)24-6-4-5-22(20)31(24)36(34,35)19-14-17(27)13-18(28)15-19/h3,13-16,20-24H,1,4-12H2,2H3/t20-,21-,22-,23-,24?/m0/s1.
What are the key properties of (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one?
(4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one has a molecular weight of 554.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8S,9S)-13-(3,5-dichlorophenyl)sulfonyl-8-ethenyl-4-(4-methylpiperidine-1-carbonyl)-3,13-diazatricyclo[7.3.1.03,7]tridecan-2-one is sourced from PubChem (CID 177295794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).