1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide

C22H27N5O4S2 — CID 46330232

IUPAC1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(SC)cc3)ccc21
InChIInChI=1S/C22H27N5O4S2/c1-31-13-12-26-20-10-9-18(14-19(20)24-25-26)33(29,30)27-11-3-4-21(27)22(28)23-15-16-5-7-17(32-2)8-6-16/h5-10,14,21H,3-4,11-13,15H2,1-2H3,(H,23,28)
InChIKeyDSMQQBOTBQYZMP-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.27
Rot. Bonds9

About 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide

1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 46330232) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID46330232
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(SC)cc3)ccc21
InChIInChI=1S/C22H27N5O4S2/c1-31-13-12-26-20-10-9-18(14-19(20)24-25-26)33(29,30)27-11-3-4-21(27)22(28)23-15-16-5-7-17(32-2)8-6-16/h5-10,14,21H,3-4,11-13,15H2,1-2H3,(H,23,28)
InChIKeyDSMQQBOTBQYZMP-UHFFFAOYSA-N
XLogP2.27
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
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
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 46330231
(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 92715350
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-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
(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]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50787349
N-[(2-methoxyphenyl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787355
1-(4-fluorophenyl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-2-carboxamide
CID 46286356

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide (CID 46330232) is 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide is COCCn1nnc2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(SC)cc3)ccc21.
What is the InChIKey of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DSMQQBOTBQYZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-31-13-12-26-20-10-9-18(14-19(20)24-25-26)33(29,30)27-11-3-4-21(27)22(28)23-15-16-5-7-17(32-2)8-6-16/h5-10,14,21H,3-4,11-13,15H2,1-2H3,(H,23,28).
What are the key properties of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 2.27, 9 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-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46330232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).