(1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide

C20H22ClN3O4S — CID 155901323

IUPAC(1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
SMILESCN1[C@H]2CCN(C(=O)Nc3ccccc3Cl)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H22ClN3O4S/c1-23-16-10-12-24(20(25)22-15-7-3-2-6-14(15)21)13-11-17(16)28-18-8-4-5-9-19(18)29(23,26)27/h2-9,16-17H,10-13H2,1H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyHNBNOZKAJMOQFQ-IRXDYDNUSA-N
MW435.93 g/mol
LogP3.42
Rot. Bonds1

About (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide

(1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide (PubChem CID 155901323) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide.

Molecular Properties

Compound Name(1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
PubChem CID155901323
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
SMILESCN1[C@H]2CCN(C(=O)Nc3ccccc3Cl)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H22ClN3O4S/c1-23-16-10-12-24(20(25)22-15-7-3-2-6-14(15)21)13-11-17(16)28-18-8-4-5-9-19(18)29(23,26)27/h2-9,16-17H,10-13H2,1H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyHNBNOZKAJMOQFQ-IRXDYDNUSA-N
XLogP3.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide with MolForge

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Related Compounds

(1S,11S)-N-(2-chlorophenyl)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 97441251
(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 171673058
N-(2-chlorophenyl)-4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxamide
CID 121020401
(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812493
(3S)-N-(2-chlorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646373
N-(2-chlorophenyl)-4-(ethylaminomethyl)piperidine-1-carboxamide
CID 80552313
N-(2-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140017
(3R)-N-(2-chlorophenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 97414951
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide
CID 97331514
[(1S,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
CID 125233715
N-(2-chlorophenyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 110890318

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
The IUPAC name of (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide (CID 155901323) is (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide.
What is the SMILES notation for (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
The canonical SMILES for (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide is CN1[C@H]2CCN(C(=O)Nc3ccccc3Cl)CC[C@@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
The InChIKey is HNBNOZKAJMOQFQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-23-16-10-12-24(20(25)22-15-7-3-2-6-14(15)21)13-11-17(16)28-18-8-4-5-9-19(18)29(23,26)27/h2-9,16-17H,10-13H2,1H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
(1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide has a molecular weight of 435.93 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-N-(2-chlorophenyl)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide is sourced from PubChem (CID 155901323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).