1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C23H29N5O4S — CID 46330226

IUPAC1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(C)cc4)C3)ccc21
InChIInChI=1S/C23H29N5O4S/c1-17-5-7-18(8-6-17)15-24-23(29)19-4-3-11-27(16-19)33(30,31)20-9-10-22-21(14-20)25-26-28(22)12-13-32-2/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3,(H,24,29)
InChIKeyMWIMJQLICHBRBO-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.10
Rot. Bonds8

About 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 46330226) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID46330226
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(C)cc4)C3)ccc21
InChIInChI=1S/C23H29N5O4S/c1-17-5-7-18(8-6-17)15-24-23(29)19-4-3-11-27(16-19)33(30,31)20-9-10-22-21(14-20)25-26-28(22)12-13-32-2/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3,(H,24,29)
InChIKeyMWIMJQLICHBRBO-UHFFFAOYSA-N
XLogP2.10
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890179
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-3-carboxamide
CID 92890180
(3S)-N-(3-methoxypropyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890056
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 46330232
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
(3S)-N-butyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92890058
N-[2-(azepan-1-yl)ethyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 46330210
(3S)-N-cyclohexyl-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92871219
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2978458

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 46330226) is 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is COCCn1nnc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(C)cc4)C3)ccc21.
What is the InChIKey of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is MWIMJQLICHBRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-17-5-7-18(8-6-17)15-24-23(29)19-4-3-11-27(16-19)33(30,31)20-9-10-22-21(14-20)25-26-28(22)12-13-32-2/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3,(H,24,29).
What are the key properties of 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 46330226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).