(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide

C22H26ClN5O4S — CID 92890308

IUPAC(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)Nc3cccc(Cl)c3C)ccc21
InChIInChI=1S/C22H26ClN5O4S/c1-15-17(23)6-5-7-18(15)24-22(29)21-8-3-4-11-28(21)33(30,31)16-9-10-20-19(14-16)25-26-27(20)12-13-32-2/h5-7,9-10,14,21H,3-4,8,11-13H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyXCYAAPZNPKPOAN-NRFANRHFSA-N
MW492.00 g/mol
LogP3.22
Rot. Bonds7

About (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide

(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide (PubChem CID 92890308) has the molecular formula C22H26ClN5O4S and a molecular weight of 492.00 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
PubChem CID92890308
Molecular FormulaC22H26ClN5O4S
Molecular Weight492.00 g/mol
Exact Mass491.14
IUPAC Name(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)Nc3cccc(Cl)c3C)ccc21
InChIInChI=1S/C22H26ClN5O4S/c1-15-17(23)6-5-7-18(15)24-22(29)21-8-3-4-11-28(21)33(30,31)16-9-10-20-19(14-16)25-26-27(20)12-13-32-2/h5-7,9-10,14,21H,3-4,8,11-13H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyXCYAAPZNPKPOAN-NRFANRHFSA-N
XLogP3.22
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 92715350
N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787431
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
(2S)-N-(4-chlorophenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890332
(2R)-N-(3-methoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890327
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 46330231
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 46330232
(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50787349

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide (CID 92890308) is (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide is COCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)Nc3cccc(Cl)c3C)ccc21.
What is the InChIKey of (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
The InChIKey is XCYAAPZNPKPOAN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26ClN5O4S/c1-15-17(23)6-5-7-18(15)24-22(29)21-8-3-4-11-28(21)33(30,31)16-9-10-20-19(14-16)25-26-27(20)12-13-32-2/h5-7,9-10,14,21H,3-4,8,11-13H2,1-2H3,(H,24,29)/t21-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 92890308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).