(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H16ClN3O5S2 — CID 26589505

IUPAC(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16ClN3O5S2/c20-17-15-6-1-2-7-16(15)29-18(17)19(24)21-8-10-22(11-9-21)30(27,28)14-5-3-4-13(12-14)23(25)26/h1-7,12H,8-11H2
InChIKeyGXFAFAHRLUYWKP-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.61
Rot. Bonds4

About (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26589505) has the molecular formula C19H16ClN3O5S2 and a molecular weight of 465.94 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26589505
Molecular FormulaC19H16ClN3O5S2
Molecular Weight465.94 g/mol
Exact Mass465.02
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16ClN3O5S2/c20-17-15-6-1-2-7-16(15)29-18(17)19(24)21-8-10-22(11-9-21)30(27,28)14-5-3-4-13(12-14)23(25)26/h1-7,12H,8-11H2
InChIKeyGXFAFAHRLUYWKP-UHFFFAOYSA-N
XLogP3.61
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.61
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

(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26260841
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772750
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 17374689
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825
(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-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772767
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 43041317
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 26589505) is (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1sc2ccccc2c1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GXFAFAHRLUYWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5S2/c20-17-15-6-1-2-7-16(15)29-18(17)19(24)21-8-10-22(11-9-21)30(27,28)14-5-3-4-13(12-14)23(25)26/h1-7,12H,8-11H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 465.94 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26589505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).