N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

C19H15ClN2O3S — CID 4007926

IUPACN-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3S/c20-15-9-7-13(8-10-15)11-21-18(23)12-22-16-5-1-3-14-4-2-6-17(19(14)16)26(22,24)25/h1-10H,11-12H2,(H,21,23)
InChIKeyNPZDQXXHCVLBLY-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.32
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (PubChem CID 4007926) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
PubChem CID4007926
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3S/c20-15-9-7-13(8-10-15)11-21-18(23)12-22-16-5-1-3-14-4-2-6-17(19(14)16)26(22,24)25/h1-10H,11-12H2,(H,21,23)
InChIKeyNPZDQXXHCVLBLY-UHFFFAOYSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (CID 4007926) is N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The InChIKey is NPZDQXXHCVLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-15-9-7-13(8-10-15)11-21-18(23)12-22-16-5-1-3-14-4-2-6-17(19(14)16)26(22,24)25/h1-10H,11-12H2,(H,21,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide has a molecular weight of 386.86 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is sourced from PubChem (CID 4007926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).