tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate

C22H35N3O5S — CID 52525411

IUPACtert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H35N3O5S/c1-22(2,3)30-20(26)17-24(15-14-23(4)5)21(27)18-10-9-13-25(16-18)31(28,29)19-11-7-6-8-12-19/h6-8,11-12,18H,9-10,13-17H2,1-5H3/t18-/m0/s1
InChIKeyBSZHBFNCIBYFJL-SFHVURJKSA-N
MW453.61 g/mol
LogP1.82
Rot. Bonds8

About tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate

tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate (PubChem CID 52525411) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate
PubChem CID52525411
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Nametert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H35N3O5S/c1-22(2,3)30-20(26)17-24(15-14-23(4)5)21(27)18-10-9-13-25(16-18)31(28,29)19-11-7-6-8-12-19/h6-8,11-12,18H,9-10,13-17H2,1-5H3/t18-/m0/s1
InChIKeyBSZHBFNCIBYFJL-SFHVURJKSA-N
XLogP1.82
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate
CID 51132196
1-(benzenesulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 134025371
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737581
(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
1-(benzenesulfonyl)-N-cyclopropyl-N-prop-2-ynylpiperidine-3-carboxamide
CID 126804241
N,N-diethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3863405
1-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863715
N-benzyl-1-(4-chlorophenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 18148402
(3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 52531572
1-(benzenesulfonyl)-N-benzyl-N-cyclopropylpiperidine-3-carboxamide
CID 46438624
1-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863679
N,N-diethyl-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 23992171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate (CID 52525411) is tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate is CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
The InChIKey is BSZHBFNCIBYFJL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-22(2,3)30-20(26)17-24(15-14-23(4)5)21(27)18-10-9-13-25(16-18)31(28,29)19-11-7-6-8-12-19/h6-8,11-12,18H,9-10,13-17H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate has a molecular weight of 453.61 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetate is sourced from PubChem (CID 52525411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).