ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate

C16H25N3O6S2 — CID 96540850

IUPACethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CCCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H25N3O6S2/c1-2-25-16(20)18-14-7-6-11-19(13-14)26(21,22)12-10-17-27(23,24)15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyVCZPPODKXFHQRI-AWEZNQCLSA-N
MW419.53 g/mol
LogP0.51
Rot. Bonds8

About ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate

ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate (PubChem CID 96540850) has the molecular formula C16H25N3O6S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate
PubChem CID96540850
Molecular FormulaC16H25N3O6S2
Molecular Weight419.53 g/mol
Exact Mass419.12
IUPAC Nameethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CCCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H25N3O6S2/c1-2-25-16(20)18-14-7-6-11-19(13-14)26(21,22)12-10-17-27(23,24)15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyVCZPPODKXFHQRI-AWEZNQCLSA-N
XLogP0.51
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]carbamate
CID 55915043
N-[(3S)-1-ethylsulfonylpiperidin-3-yl]benzenesulfonamide
CID 95310247
ethyl N-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]carbamate
CID 94638463
ethyl N-[(3S)-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidin-3-yl]carbamate
CID 94638446
ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate
CID 47065048
ethyl N-[(3S)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]carbamate
CID 94825031
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylethyl]benzenesulfonamide
CID 119989094
ethyl N-[1-[(1-phenylcyclopentyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 78886586
N-(1-propylsulfonylpiperidin-3-yl)acetamide
CID 61384209
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylethyl]benzenesulfonamide;hydrochloride
CID 119989093
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
N-[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]benzenesulfonamide
CID 95331654

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate (CID 96540850) is ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate is CCOC(=O)N[C@H]1CCCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate?
The InChIKey is VCZPPODKXFHQRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O6S2/c1-2-25-16(20)18-14-7-6-11-19(13-14)26(21,22)12-10-17-27(23,24)15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate?
ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate has a molecular weight of 419.53 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-1-[2-(benzenesulfonamido)ethylsulfonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 96540850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).