3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

C22H25N5O4S2 — CID 24607406

IUPAC3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCc1cc(C(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)c(C)n1CCc1cccs1
InChIInChI=1S/C22H25N5O4S2/c1-15-12-19(16(2)26(15)10-9-17-6-5-11-32-17)22(28)14-31-27-21-13-18(33(29,30)25(3)4)7-8-20(21)23-24-27/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeyVILPWPDXYUZLRQ-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.72
Rot. Bonds9

About 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide

3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (PubChem CID 24607406) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
PubChem CID24607406
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCc1cc(C(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)c(C)n1CCc1cccs1
InChIInChI=1S/C22H25N5O4S2/c1-15-12-19(16(2)26(15)10-9-17-6-5-11-32-17)22(28)14-31-27-21-13-18(33(29,30)25(3)4)7-8-20(21)23-24-27/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeyVILPWPDXYUZLRQ-UHFFFAOYSA-N
XLogP2.72
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide (CID 24607406) is 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is Cc1cc(C(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)c(C)n1CCc1cccs1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
The InChIKey is VILPWPDXYUZLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-15-12-19(16(2)26(15)10-9-17-6-5-11-32-17)22(28)14-31-27-21-13-18(33(29,30)25(3)4)7-8-20(21)23-24-27/h5-8,11-13H,9-10,14H2,1-4H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide?
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide has a molecular weight of 487.61 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-N,N-dimethylbenzotriazole-5-sulfonamide is sourced from PubChem (CID 24607406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).