tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate

C21H33N3O5S — CID 108558915

IUPACtert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H33N3O5S/c1-15-6-7-18(14-16(15)2)30(27,28)24-12-9-17(10-13-24)23-19(25)8-11-22-20(26)29-21(3,4)5/h6-7,14,17H,8-13H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyMKBAVMAXHOMBSV-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.49
Rot. Bonds6

About tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 108558915) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID108558915
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H33N3O5S/c1-15-6-7-18(14-16(15)2)30(27,28)24-12-9-17(10-13-24)23-19(25)8-11-22-20(26)29-21(3,4)5/h6-7,14,17H,8-13H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyMKBAVMAXHOMBSV-UHFFFAOYSA-N
XLogP2.49
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-oxo-3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)amino]propyl]carbamate
CID 108558943
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(2-ethoxyphenoxy)acetamide
CID 108560702
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-thiophen-2-ylacetamide
CID 108561420
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559241
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate (CID 108558915) is tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is MKBAVMAXHOMBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-15-6-7-18(14-16(15)2)30(27,28)24-12-9-17(10-13-24)23-19(25)8-11-22-20(26)29-21(3,4)5/h6-7,14,17H,8-13H2,1-5H3,(H,22,26)(H,23,25).
What are the key properties of tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 439.58 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108558915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).