N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide

C22H21N5O4S2 — CID 87052584

IUPACN-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H21N5O4S2/c1-25(33(30,31)21-8-5-11-32-21)14-20(28)26-10-9-17-16(13-26)22(29)27-19(23-17)12-18(24-27)15-6-3-2-4-7-15/h2-8,11-12,24H,9-10,13-14H2,1H3
InChIKeyPJPLEUUIHSIJEJ-UHFFFAOYSA-N
MW483.58 g/mol
LogP1.96
Rot. Bonds5

About N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide

N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 87052584) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide
PubChem CID87052584
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC NameN-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H21N5O4S2/c1-25(33(30,31)21-8-5-11-32-21)14-20(28)26-10-9-17-16(13-26)22(29)27-19(23-17)12-18(24-27)15-6-3-2-4-7-15/h2-8,11-12,24H,9-10,13-14H2,1H3
InChIKeyPJPLEUUIHSIJEJ-UHFFFAOYSA-N
XLogP1.96
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide (CID 87052584) is N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide is CN(CC(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide?
The InChIKey is PJPLEUUIHSIJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-25(33(30,31)21-8-5-11-32-21)14-20(28)26-10-9-17-16(13-26)22(29)27-19(23-17)12-18(24-27)15-6-3-2-4-7-15/h2-8,11-12,24H,9-10,13-14H2,1H3.
What are the key properties of N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide?
N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 483.58 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-(8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 87052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).