2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile

C26H24N4O4S — CID 47011938

IUPAC2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Sc3ccccc3)CC2)cc1
InChIInChI=1S/C26H24N4O4S/c1-34-21-10-7-19(8-11-21)24(18-27)28-13-15-29(16-14-28)26(31)23-17-20(30(32)33)9-12-25(23)35-22-5-3-2-4-6-22/h2-12,17,24H,13-16H2,1H3
InChIKeySFYQSFXASMYMPM-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.78
Rot. Bonds7

About 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile

2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 47011938) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID47011938
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Sc3ccccc3)CC2)cc1
InChIInChI=1S/C26H24N4O4S/c1-34-21-10-7-19(8-11-21)24(18-27)28-13-15-29(16-14-28)26(31)23-17-20(30(32)33)9-12-25(23)35-22-5-3-2-4-6-22/h2-12,17,24H,13-16H2,1H3
InChIKeySFYQSFXASMYMPM-UHFFFAOYSA-N
XLogP4.78
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
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

2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 78864573
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122112644
4-[cyano-(4-methoxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 110349977
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78864586
2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile
CID 78861545
2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78837565
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
2-[benzhydrylsulfanyloxy-(4-methoxyphenyl)methyl]-5-nitrobenzoic acid
CID 139993119

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile (CID 47011938) is 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Sc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is SFYQSFXASMYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-34-21-10-7-19(8-11-21)24(18-27)28-13-15-29(16-14-28)26(31)23-17-20(30(32)33)9-12-25(23)35-22-5-3-2-4-6-22/h2-12,17,24H,13-16H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 488.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[4-(5-nitro-2-phenylsulfanylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 47011938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).