[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone

C26H32N4O8S — CID 4858670

IUPAC[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H32N4O8S/c31-26(20-3-5-21(6-4-20)38-19-22-2-1-15-37-22)28-11-9-27(10-12-28)24-8-7-23(18-25(24)30(32)33)39(34,35)29-13-16-36-17-14-29/h3-8,18,22H,1-2,9-17,19H2
InChIKeyACKCZQNJEXQCSF-UHFFFAOYSA-N
MW560.63 g/mol
LogP2.14
Rot. Bonds8

About [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone

[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone (PubChem CID 4858670) has the molecular formula C26H32N4O8S and a molecular weight of 560.63 g/mol. Its IUPAC name is [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
PubChem CID4858670
Molecular FormulaC26H32N4O8S
Molecular Weight560.63 g/mol
Exact Mass560.19
IUPAC Name[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H32N4O8S/c31-26(20-3-5-21(6-4-20)38-19-22-2-1-15-37-22)28-11-9-27(10-12-28)24-8-7-23(18-25(24)30(32)33)39(34,35)29-13-16-36-17-14-29/h3-8,18,22H,1-2,9-17,19H2
InChIKeyACKCZQNJEXQCSF-UHFFFAOYSA-N
XLogP2.14
TPSA131.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-ethylphenyl)-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 26559343
4-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]sulfonylmorpholine
CID 9333066
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 42993641
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 46420992
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3280482
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 98307260

Frequently Asked Questions

What is the IUPAC name of [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The IUPAC name of [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone (CID 4858670) is [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The canonical SMILES for [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone is O=C(c1ccc(OCC2CCCO2)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
The InChIKey is ACKCZQNJEXQCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O8S/c31-26(20-3-5-21(6-4-20)38-19-22-2-1-15-37-22)28-11-9-27(10-12-28)24-8-7-23(18-25(24)30(32)33)39(34,35)29-13-16-36-17-14-29/h3-8,18,22H,1-2,9-17,19H2.
What are the key properties of [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone?
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone has a molecular weight of 560.63 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 4858670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).