N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide

C23H25N5O6S — CID 46651301

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H25N5O6S/c1-16(29)25-22(13-17-15-24-21-8-3-2-7-20(17)21)23(30)26-9-11-27(12-10-26)35(33,34)19-6-4-5-18(14-19)28(31)32/h2-8,14-15,22,24H,9-13H2,1H3,(H,25,29)/t22-/m0/s1
InChIKeySLMUKPZCKNDTOO-QFIPXVFZSA-N
MW499.55 g/mol
LogP1.66
Rot. Bonds7

About N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 46651301) has the molecular formula C23H25N5O6S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID46651301
Molecular FormulaC23H25N5O6S
Molecular Weight499.55 g/mol
Exact Mass499.15
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H25N5O6S/c1-16(29)25-22(13-17-15-24-21-8-3-2-7-20(17)21)23(30)26-9-11-27(12-10-26)35(33,34)19-6-4-5-18(14-19)28(31)32/h2-8,14-15,22,24H,9-13H2,1H3,(H,25,29)/t22-/m0/s1
InChIKeySLMUKPZCKNDTOO-QFIPXVFZSA-N
XLogP1.66
TPSA145.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 26868103
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 35807048
methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55943740
N-[(2R)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 38393886
N-[1-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 55586725
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 2508993
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 7062840
N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
CID 55363982

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 46651301) is N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is SLMUKPZCKNDTOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N5O6S/c1-16(29)25-22(13-17-15-24-21-8-3-2-7-20(17)21)23(30)26-9-11-27(12-10-26)35(33,34)19-6-4-5-18(14-19)28(31)32/h2-8,14-15,22,24H,9-13H2,1H3,(H,25,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 499.55 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 46651301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).