ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

C21H25N5O4S — CID 97100247

IUPACethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)c1C
InChIInChI=1S/C21H25N5O4S/c1-4-30-21(27)17-13(2)18(14(3)22-17)31(28,29)26-12-8-11-16(26)20-23-19(24-25-20)15-9-6-5-7-10-15/h5-7,9-10,16,22H,4,8,11-12H2,1-3H3,(H,23,24,25)/t16-/m0/s1
InChIKeyYPAKHWOSZNHOPL-INIZCTEOSA-N
MW443.53 g/mol
LogP3.12
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 97100247) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID97100247
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Nameethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)c1C
InChIInChI=1S/C21H25N5O4S/c1-4-30-21(27)17-13(2)18(14(3)22-17)31(28,29)26-12-8-11-16(26)20-23-19(24-25-20)15-9-6-5-7-10-15/h5-7,9-10,16,22H,4,8,11-12H2,1-3H3,(H,23,24,25)/t16-/m0/s1
InChIKeyYPAKHWOSZNHOPL-INIZCTEOSA-N
XLogP3.12
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (CID 97100247) is ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is YPAKHWOSZNHOPL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-4-30-21(27)17-13(2)18(14(3)22-17)31(28,29)26-12-8-11-16(26)20-23-19(24-25-20)15-9-6-5-7-10-15/h5-7,9-10,16,22H,4,8,11-12H2,1-3H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 97100247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).