3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide

C28H28ClN3O4S — CID 10196361

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide
SMILESO=C(NCc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H28ClN3O4S/c29-25-15-20(27(33)31-22-13-14-37(35,36)17-22)11-12-21(25)16-30-28(34)32-26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-12,15,22,26H,9-10,13-14,16-17H2,(H,31,33)(H2,30,32,34)
InChIKeyPMPWRNAUCXYHGR-UHFFFAOYSA-N
MW538.07 g/mol
LogP3.94
Rot. Bonds5

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide (PubChem CID 10196361) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide
PubChem CID10196361
Molecular FormulaC28H28ClN3O4S
Molecular Weight538.07 g/mol
Exact Mass537.15
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide
SMILESO=C(NCc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H28ClN3O4S/c29-25-15-20(27(33)31-22-13-14-37(35,36)17-22)11-12-21(25)16-30-28(34)32-26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-12,15,22,26H,9-10,13-14,16-17H2,(H,31,33)(H2,30,32,34)
InChIKeyPMPWRNAUCXYHGR-UHFFFAOYSA-N
XLogP3.94
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide with MolForge

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Related Compounds

3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine
CID 158100207
4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047168
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-[(2-chlorophenyl)methyl]-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109156849
1-(2,3-dihydro-1H-inden-1-yl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47127977
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 51272859
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide (CID 10196361) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide is O=C(NCc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl)NC1c2ccccc2CCc2ccccc21.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide?
The InChIKey is PMPWRNAUCXYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c29-25-15-20(27(33)31-22-13-14-37(35,36)17-22)11-12-21(25)16-30-28(34)32-26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-12,15,22,26H,9-10,13-14,16-17H2,(H,31,33)(H2,30,32,34).
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide has a molecular weight of 538.07 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 10196361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).