4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane

C22H30Cl2N4O2S — CID 142219128

IUPAC4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane
SMILESCC.CC.CN(c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C18H18Cl2N4O2S.2C2H6/c1-23(16-10-14(19)9-15(20)11-16)17-3-2-13(12-21)8-18(17)27(25,26)24-6-4-22-5-7-24;2*1-2/h2-3,8-11,22H,4-7H2,1H3;2*1-2H3
InChIKeyBIIFPNZBTJRCTP-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.28
Rot. Bonds4

About 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane

4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane (PubChem CID 142219128) has the molecular formula C22H30Cl2N4O2S and a molecular weight of 485.48 g/mol. Its IUPAC name is 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane.

Molecular Properties

Compound Name4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane
PubChem CID142219128
Molecular FormulaC22H30Cl2N4O2S
Molecular Weight485.48 g/mol
Exact Mass484.15
IUPAC Name4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane
SMILESCC.CC.CN(c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C18H18Cl2N4O2S.2C2H6/c1-23(16-10-14(19)9-15(20)11-16)17-3-2-13(12-21)8-18(17)27(25,26)24-6-4-22-5-7-24;2*1-2/h2-3,8-11,22H,4-7H2,1H3;2*1-2H3
InChIKeyBIIFPNZBTJRCTP-UHFFFAOYSA-N
XLogP5.28
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane with MolForge

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Related Compounds

tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
CID 90995513
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide
CID 56959402
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 56959404
tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
CID 142219070
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane?
The IUPAC name of 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane (CID 142219128) is 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane.
What is the SMILES notation for 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane?
The canonical SMILES for 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane is CC.CC.CN(c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane?
The InChIKey is BIIFPNZBTJRCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S.2C2H6/c1-23(16-10-14(19)9-15(20)11-16)17-3-2-13(12-21)8-18(17)27(25,26)24-6-4-22-5-7-24;2*1-2/h2-3,8-11,22H,4-7H2,1H3;2*1-2H3.
What are the key properties of 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane?
4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane has a molecular weight of 485.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane is sourced from PubChem (CID 142219128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).