ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate

C16H23BrN4O5S — CID 92504863

IUPACethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)C1
InChIInChI=1S/C16H23BrN4O5S/c1-2-26-16(23)11-4-3-7-21(10-11)14(22)5-6-20-27(24,25)13-8-12(17)9-19-15(13)18/h8-9,11,20H,2-7,10H2,1H3,(H2,18,19)/t11-/m0/s1
InChIKeyWCTGZYVZJZGHOD-NSHDSACASA-N
MW463.35 g/mol
LogP0.90
Rot. Bonds7

About ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate (PubChem CID 92504863) has the molecular formula C16H23BrN4O5S and a molecular weight of 463.35 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate
PubChem CID92504863
Molecular FormulaC16H23BrN4O5S
Molecular Weight463.35 g/mol
Exact Mass462.06
IUPAC Nameethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)C1
InChIInChI=1S/C16H23BrN4O5S/c1-2-26-16(23)11-4-3-7-21(10-11)14(22)5-6-20-27(24,25)13-8-12(17)9-19-15(13)18/h8-9,11,20H,2-7,10H2,1H3,(H2,18,19)/t11-/m0/s1
InChIKeyWCTGZYVZJZGHOD-NSHDSACASA-N
XLogP0.90
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

2-amino-5-bromo-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyridine-3-sulfonamide
CID 46272025
2-amino-5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide
CID 24789930
2-amino-5-bromo-N-(2-pyrrolidin-1-ylethyl)pyridine-3-sulfonamide
CID 55102157
3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-N-(4-methylcyclohexyl)propanamide
CID 46272049
ethyl 1-[3-[(3-bromophenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 55347050
ethyl 1-(2-methylsulfonylacetyl)piperidine-3-carboxylate
CID 61340322
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900
ethyl (3S)-1-[3-[(3-methylbenzoyl)amino]propanoyl]piperidine-3-carboxylate
CID 30283843
3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-N-(2-ethoxyphenyl)propanamide
CID 46272055
ethyl 1-(3-propoxypropanoyl)piperidine-3-carboxylate
CID 62716842
2-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 62147918

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate (CID 92504863) is ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)C1.
What is the InChIKey of ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
The InChIKey is WCTGZYVZJZGHOD-NSHDSACASA-N. The full InChI is InChI=1S/C16H23BrN4O5S/c1-2-26-16(23)11-4-3-7-21(10-11)14(22)5-6-20-27(24,25)13-8-12(17)9-19-15(13)18/h8-9,11,20H,2-7,10H2,1H3,(H2,18,19)/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate has a molecular weight of 463.35 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 92504863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).