N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide

C18H27N5O4S — CID 50787443

IUPACN-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC
InChIInChI=1S/C18H27N5O4S/c1-3-4-9-19-18(24)17-6-5-10-23(17)28(25,26)14-7-8-16-15(13-14)20-21-22(16)11-12-27-2/h7-8,13,17H,3-6,9-12H2,1-2H3,(H,19,24)
InChIKeyOFMBKEWPEFBVTL-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.15
Rot. Bonds9

About N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide

N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 50787443) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
PubChem CID50787443
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC NameN-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC
InChIInChI=1S/C18H27N5O4S/c1-3-4-9-19-18(24)17-6-5-10-23(17)28(25,26)14-7-8-16-15(13-14)20-21-22(16)11-12-27-2/h7-8,13,17H,3-6,9-12H2,1-2H3,(H,19,24)
InChIKeyOFMBKEWPEFBVTL-UHFFFAOYSA-N
XLogP1.15
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 92715350
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
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 46330231
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330249
N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 46330238
N-(3-methylbutyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787612
(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890056
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890308

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide (CID 50787443) is N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide is CCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC.
What is the InChIKey of N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OFMBKEWPEFBVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-3-4-9-19-18(24)17-6-5-10-23(17)28(25,26)14-7-8-16-15(13-14)20-21-22(16)11-12-27-2/h7-8,13,17H,3-6,9-12H2,1-2H3,(H,19,24).
What are the key properties of N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide?
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50787443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).