[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone

C19H20ClN3O3S — CID 5139411

IUPAC[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20ClN3O3S/c1-2-21-9-11-22(12-10-21)19(24)14-7-8-18(16(13-14)23(25)26)27-17-6-4-3-5-15(17)20/h3-8,13H,2,9-12H2,1H3
InChIKeyXCKGDPPHGJWQQK-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.18
Rot. Bonds5

About [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone

[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 5139411) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID5139411
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20ClN3O3S/c1-2-21-9-11-22(12-10-21)19(24)14-7-8-18(16(13-14)23(25)26)27-17-6-4-3-5-15(17)20/h3-8,13H,2,9-12H2,1H3
InChIKeyXCKGDPPHGJWQQK-UHFFFAOYSA-N
XLogP4.18
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone (CID 5139411) is [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is XCKGDPPHGJWQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-2-21-9-11-22(12-10-21)19(24)14-7-8-18(16(13-14)23(25)26)27-17-6-4-3-5-15(17)20/h3-8,13H,2,9-12H2,1H3.
What are the key properties of [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone?
[4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 405.91 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfanyl-3-nitrophenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 5139411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).