1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

C20H25N5O5S — CID 46330231

IUPAC1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(C)o3)ccc21
InChIInChI=1S/C20H25N5O5S/c1-14-5-6-15(30-14)13-21-20(26)19-4-3-9-25(19)31(27,28)16-7-8-18-17(12-16)22-23-24(18)10-11-29-2/h5-8,12,19H,3-4,9-11,13H2,1-2H3,(H,21,26)
InChIKeyNDIRXLCESMOGPJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.45
Rot. Bonds8

About 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 46330231) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID46330231
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(C)o3)ccc21
InChIInChI=1S/C20H25N5O5S/c1-14-5-6-15(30-14)13-21-20(26)19-4-3-9-25(19)31(27,28)16-7-8-18-17(12-16)22-23-24(18)10-11-29-2/h5-8,12,19H,3-4,9-11,13H2,1-2H3,(H,21,26)
InChIKeyNDIRXLCESMOGPJ-UHFFFAOYSA-N
XLogP1.45
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330248
N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 46330238
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 46330232
N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787447
(2R)-N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890289
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 92715350
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890308
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50787349
N-[(2-methoxyphenyl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787355

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide (CID 46330231) is 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide is COCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(C)o3)ccc21.
What is the InChIKey of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NDIRXLCESMOGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-14-5-6-15(30-14)13-21-20(26)19-4-3-9-25(19)31(27,28)16-7-8-18-17(12-16)22-23-24(18)10-11-29-2/h5-8,12,19H,3-4,9-11,13H2,1-2H3,(H,21,26).
What are the key properties of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide?
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46330231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).