(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

C21H24ClN3O4S — CID 97441251

IUPAC(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
SMILESCCN1[C@H]2CCN(C(=O)Nc3ccccc3Cl)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H24ClN3O4S/c1-2-25-17-11-13-24(21(26)23-16-8-4-3-7-15(16)22)14-12-18(17)29-19-9-5-6-10-20(19)30(25,27)28/h3-10,17-18H,2,11-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyKSKNVDTVEMYJNJ-ROUUACIJSA-N
MW449.96 g/mol
LogP3.81
Rot. Bonds2

About (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

(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 (PubChem CID 97441251) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97441251
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name(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
SMILESCCN1[C@H]2CCN(C(=O)Nc3ccccc3Cl)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H24ClN3O4S/c1-2-25-17-11-13-24(21(26)23-16-8-4-3-7-15(16)22)14-12-18(17)29-19-9-5-6-10-20(19)30(25,27)28/h3-10,17-18H,2,11-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyKSKNVDTVEMYJNJ-ROUUACIJSA-N
XLogP3.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
N-(2-chlorophenyl)-4-(ethylaminomethyl)piperidine-1-carboxamide
CID 80552313
[(1R,11R)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2S)-oxolan-2-yl]methanone
CID 124786950
[(1S,11S)-10-(cyclopropylmethyl)-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 97441418
N-(2-chlorophenyl)-4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxamide
CID 121020401
1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-4-methylpentan-1-one
CID 124807961
(3S)-N-(2-chlorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646373
N-(2-chlorophenyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 110890318
(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
(1R,11R)-14-[(3-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124792071

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1[C@H]2CCN(C(=O)Nc3ccccc3Cl)CC[C@@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is KSKNVDTVEMYJNJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-2-25-17-11-13-24(21(26)23-16-8-4-3-7-15(16)22)14-12-18(17)29-19-9-5-6-10-20(19)30(25,27)28/h3-10,17-18H,2,11-14H2,1H3,(H,23,26)/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.96 g/mol, XLogP of 3.81, 2 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-ethyl-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 97441251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).