(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one

C16H22N4O6S — CID 96528708

IUPAC(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6S/c1-2-13-16(21)17-5-6-19(13)14-4-3-12(11-15(14)20(22)23)27(24,25)18-7-9-26-10-8-18/h3-4,11,13H,2,5-10H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyBPQUIKHVFHZVCR-ZDUSSCGKSA-N
MW398.44 g/mol
LogP0.33
Rot. Bonds5

About (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one

(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one (PubChem CID 96528708) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one
PubChem CID96528708
Molecular FormulaC16H22N4O6S
Molecular Weight398.44 g/mol
Exact Mass398.13
IUPAC Name(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6S/c1-2-13-16(21)17-5-6-19(13)14-4-3-12(11-15(14)20(22)23)27(24,25)18-7-9-26-10-8-18/h3-4,11,13H,2,5-10H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyBPQUIKHVFHZVCR-ZDUSSCGKSA-N
XLogP0.33
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N,N-diethyl-3-nitro-4-[(2S)-3-oxo-2-propylpiperazin-1-yl]benzenesulfonamide
CID 97251625
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 43001051
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one?
The IUPAC name of (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one (CID 96528708) is (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one?
The canonical SMILES for (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one is CC[C@H]1C(=O)NCCN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one?
The InChIKey is BPQUIKHVFHZVCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O6S/c1-2-13-16(21)17-5-6-19(13)14-4-3-12(11-15(14)20(22)23)27(24,25)18-7-9-26-10-8-18/h3-4,11,13H,2,5-10H2,1H3,(H,17,21)/t13-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one?
(3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one has a molecular weight of 398.44 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-2-one is sourced from PubChem (CID 96528708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).