[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C26H33ClN2O5S — CID 3951592

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H33ClN2O5S/c1-26(2,3)29(18-20-11-7-6-8-12-20)24(30)19-34-25(31)21-13-14-22(27)23(17-21)35(32,33)28-15-9-4-5-10-16-28/h6-8,11-14,17H,4-5,9-10,15-16,18-19H2,1-3H3
InChIKeyZROGJGWKFBTBIF-UHFFFAOYSA-N
MW521.08 g/mol
LogP4.89
Rot. Bonds7

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 3951592) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID3951592
Molecular FormulaC26H33ClN2O5S
Molecular Weight521.08 g/mol
Exact Mass520.18
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H33ClN2O5S/c1-26(2,3)29(18-20-11-7-6-8-12-20)24(30)19-34-25(31)21-13-14-22(27)23(17-21)35(32,33)28-15-9-4-5-10-16-28/h6-8,11-14,17H,4-5,9-10,15-16,18-19H2,1-3H3
InChIKeyZROGJGWKFBTBIF-UHFFFAOYSA-N
XLogP4.89
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
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[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 30549692
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513896
3-(azepan-1-ylsulfonyl)-N-benzyl-4-chloro-N-(2-methoxyethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 3951592) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is ZROGJGWKFBTBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O5S/c1-26(2,3)29(18-20-11-7-6-8-12-20)24(30)19-34-25(31)21-13-14-22(27)23(17-21)35(32,33)28-15-9-4-5-10-16-28/h6-8,11-14,17H,4-5,9-10,15-16,18-19H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 521.08 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 3951592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).