4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C19H18ClN3O4S — CID 34093530

IUPAC4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)CC2)c1
InChIInChI=1S/C19H18ClN3O4S/c1-27-17-4-2-3-14(11-17)19(24)22-7-9-23(10-8-22)28(25,26)18-12-16(20)6-5-15(18)13-21/h2-6,11-12H,7-10H2,1H3
InChIKeyBFLUHDKWTLVTST-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.37
Rot. Bonds4

About 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile

4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 34093530) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID34093530
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)CC2)c1
InChIInChI=1S/C19H18ClN3O4S/c1-27-17-4-2-3-14(11-17)19(24)22-7-9-23(10-8-22)28(25,26)18-12-16(20)6-5-15(18)13-21/h2-6,11-12H,7-10H2,1H3
InChIKeyBFLUHDKWTLVTST-UHFFFAOYSA-N
XLogP2.37
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26870111
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
(3-methoxyphenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 17476588
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
(3-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 55905760
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 126477329

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 34093530) is 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile is COc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)CC2)c1.
What is the InChIKey of 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is BFLUHDKWTLVTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-27-17-4-2-3-14(11-17)19(24)22-7-9-23(10-8-22)28(25,26)18-12-16(20)6-5-15(18)13-21/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 419.89 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 34093530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).