(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C19H19ClN2O5S — CID 125064098

IUPAC(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)c(OC)c1
InChIInChI=1S/C19H19ClN2O5S/c1-26-15-7-8-16(17(9-15)27-2)21-18(23)19-10-12(19)11-22(28(19,24)25)14-5-3-13(20)4-6-14/h3-9,12H,10-11H2,1-2H3,(H,21,23)/t12-,19-/m0/s1
InChIKeyWJWUGTWYBZDEDB-BUXKBTBVSA-N
MW422.89 g/mol
LogP2.90
Rot. Bonds5

About (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 125064098) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID125064098
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)c(OC)c1
InChIInChI=1S/C19H19ClN2O5S/c1-26-15-7-8-16(17(9-15)27-2)21-18(23)19-10-12(19)11-22(28(19,24)25)14-5-3-13(20)4-6-14/h3-9,12H,10-11H2,1-2H3,(H,21,23)/t12-,19-/m0/s1
InChIKeyWJWUGTWYBZDEDB-BUXKBTBVSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-N-(4-methoxy-2-methylphenyl)-3-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782487
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-N-(4-propan-2-yloxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064059
(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782148
(1R,5R)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783392
(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063523
ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782089
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)urea
CID 17283665
1-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea
CID 7215925
1-amino-N-(2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 65466971
1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 40913293

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 125064098) is (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is COc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)c(OC)c1.
What is the InChIKey of (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is WJWUGTWYBZDEDB-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-26-15-7-8-16(17(9-15)27-2)21-18(23)19-10-12(19)11-22(28(19,24)25)14-5-3-13(20)4-6-14/h3-9,12H,10-11H2,1-2H3,(H,21,23)/t12-,19-/m0/s1.
What are the key properties of (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 125064098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).