[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

C24H30N6O4S — CID 50787349

IUPAC[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C24H30N6O4S/c1-34-17-16-29-22-10-9-20(18-21(22)25-26-29)35(32,33)30-11-5-8-23(30)24(31)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,23H,5,8,11-17H2,1H3
InChIKeyRNGPJYUVKWTHKT-UHFFFAOYSA-N
MW498.61 g/mol
LogP1.58
Rot. Bonds7

About [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 50787349) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID50787349
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C24H30N6O4S/c1-34-17-16-29-22-10-9-20(18-21(22)25-26-29)35(32,33)30-11-5-8-23(30)24(31)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,23H,5,8,11-17H2,1H3
InChIKeyRNGPJYUVKWTHKT-UHFFFAOYSA-N
XLogP1.58
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 92715350
(2R)-N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890289
N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787447
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 46330232
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 46330231
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890308
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
piperidin-1-yl-[1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpyrrolidin-2-yl]methanone
CID 50787545
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-propan-2-ylpiperidine-3-carboxamide
CID 50787460
1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98471605

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 50787349) is [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is COCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is RNGPJYUVKWTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-34-17-16-29-22-10-9-20(18-21(22)25-26-29)35(32,33)30-11-5-8-23(30)24(31)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,23H,5,8,11-17H2,1H3.
What are the key properties of [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 498.61 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 50787349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).