(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C17H24N4O5S — CID 8512449

IUPAC(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O5S/c1-14(17(22)19-8-4-5-9-19)18-10-12-20(13-11-18)27(25,26)16-7-3-2-6-15(16)21(23)24/h2-3,6-7,14H,4-5,8-13H2,1H3/t14-/m0/s1
InChIKeyUTWABEHWFUCTQR-AWEZNQCLSA-N
MW396.47 g/mol
LogP0.91
Rot. Bonds5

About (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 8512449) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID8512449
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O5S/c1-14(17(22)19-8-4-5-9-19)18-10-12-20(13-11-18)27(25,26)16-7-3-2-6-15(16)21(23)24/h2-3,6-7,14H,4-5,8-13H2,1H3/t14-/m0/s1
InChIKeyUTWABEHWFUCTQR-AWEZNQCLSA-N
XLogP0.91
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.91
H-Bond Donors ≤ 50
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

(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
N-(2,3-dichlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351358
N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801273
N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide
CID 47080498
2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
CID 15142116
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162670648
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 8512449) is (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UTWABEHWFUCTQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-14(17(22)19-8-4-5-9-19)18-10-12-20(13-11-18)27(25,26)16-7-3-2-6-15(16)21(23)24/h2-3,6-7,14H,4-5,8-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 396.47 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 8512449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).