[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone

C21H25N3O5S — CID 11774791

IUPAC[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone
SMILESO=C(c1ccccc1Sc1ccccc1[N+](=O)[O-])N1CCN(CCOCCO)CC1
InChIInChI=1S/C21H25N3O5S/c25-14-16-29-15-13-22-9-11-23(12-10-22)21(26)17-5-1-3-7-19(17)30-20-8-4-2-6-18(20)24(27)28/h1-8,25H,9-16H2
InChIKeyDPMRYOAEVDEYCE-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.51
Rot. Bonds9

About [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone

[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone (PubChem CID 11774791) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone.

Molecular Properties

Compound Name[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone
PubChem CID11774791
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone
SMILESO=C(c1ccccc1Sc1ccccc1[N+](=O)[O-])N1CCN(CCOCCO)CC1
InChIInChI=1S/C21H25N3O5S/c25-14-16-29-15-13-22-9-11-23(12-10-22)21(26)17-5-1-3-7-19(17)30-20-8-4-2-6-18(20)24(27)28/h1-8,25H,9-16H2
InChIKeyDPMRYOAEVDEYCE-UHFFFAOYSA-N
XLogP2.51
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 1280566
(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30870244
[4-(4-hydroxybutyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 111750501
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one
CID 67702916
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65461227
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone?
The IUPAC name of [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone (CID 11774791) is [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone.
What is the SMILES notation for [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone?
The canonical SMILES for [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone is O=C(c1ccccc1Sc1ccccc1[N+](=O)[O-])N1CCN(CCOCCO)CC1.
What is the InChIKey of [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone?
The InChIKey is DPMRYOAEVDEYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c25-14-16-29-15-13-22-9-11-23(12-10-22)21(26)17-5-1-3-7-19(17)30-20-8-4-2-6-18(20)24(27)28/h1-8,25H,9-16H2.
What are the key properties of [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone?
[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone has a molecular weight of 431.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone is sourced from PubChem (CID 11774791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).