(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H15Cl2N3O5S2 — CID 17374689

IUPAC(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H15Cl2N3O5S2/c20-12-1-6-15-16(11-12)30-18(17(15)21)19(25)22-7-9-23(10-8-22)31(28,29)14-4-2-13(3-5-14)24(26)27/h1-6,11H,7-10H2
InChIKeyXSDBFWNDAIBRGF-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.26
Rot. Bonds4

About (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 17374689) has the molecular formula C19H15Cl2N3O5S2 and a molecular weight of 500.39 g/mol. Its IUPAC name is (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID17374689
Molecular FormulaC19H15Cl2N3O5S2
Molecular Weight500.39 g/mol
Exact Mass498.98
IUPAC Name(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H15Cl2N3O5S2/c20-12-1-6-15-16(11-12)30-18(17(15)21)19(25)22-7-9-23(10-8-22)31(28,29)14-4-2-13(3-5-14)24(26)27/h1-6,11H,7-10H2
InChIKeyXSDBFWNDAIBRGF-UHFFFAOYSA-N
XLogP4.26
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-bromophenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772750
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772759
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772767
(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772765
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
CID 19575872
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 4798352

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 17374689) is (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is XSDBFWNDAIBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O5S2/c20-12-1-6-15-16(11-12)30-18(17(15)21)19(25)22-7-9-23(10-8-22)31(28,29)14-4-2-13(3-5-14)24(26)27/h1-6,11H,7-10H2.
What are the key properties of (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 500.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 17374689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).