(2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide

C23H25N3O5S — CID 89040630

IUPAC(2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide
SMILESO=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C23H25N3O5S/c27-15-17(12-16-14-24-21-9-2-1-8-20(16)21)25-23(29)22-10-3-4-11-26(22)32(30,31)19-7-5-6-18(28)13-19/h1-2,5-9,13-15,17,22,24,28H,3-4,10-12H2,(H,25,29)/t17-,22-/m0/s1
InChIKeyNXYOISDFHDUQBS-JTSKRJEESA-N
MW455.54 g/mol
LogP2.34
Rot. Bonds7

About (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide

(2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide (PubChem CID 89040630) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide
PubChem CID89040630
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name(2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide
SMILESO=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C23H25N3O5S/c27-15-17(12-16-14-24-21-9-2-1-8-20(16)21)25-23(29)22-10-3-4-11-26(22)32(30,31)19-7-5-6-18(28)13-19/h1-2,5-9,13-15,17,22,24,28H,3-4,10-12H2,(H,25,29)/t17-,22-/m0/s1
InChIKeyNXYOISDFHDUQBS-JTSKRJEESA-N
XLogP2.34
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 35769793
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4,5-dibromothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 11614232
(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 173062552
N'-[2-(1H-indol-3-yl)acetyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 55351992
2-aminooxy-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]acetamide
CID 89438792
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 2508993
2-(dimethylamino)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]acetamide
CID 122692537
N'-[2-(1H-indol-3-yl)acetyl]cyclobutanecarbohydrazide
CID 29437842
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15289316

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide (CID 89040630) is (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide is O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc(O)c1.
What is the InChIKey of (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide?
The InChIKey is NXYOISDFHDUQBS-JTSKRJEESA-N. The full InChI is InChI=1S/C23H25N3O5S/c27-15-17(12-16-14-24-21-9-2-1-8-20(16)21)25-23(29)22-10-3-4-11-26(22)32(30,31)19-7-5-6-18(28)13-19/h1-2,5-9,13-15,17,22,24,28H,3-4,10-12H2,(H,25,29)/t17-,22-/m0/s1.
What are the key properties of (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide?
(2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-hydroxyphenyl)sulfonyl-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 89040630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).