3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile

C27H16Cl3N3S2 — CID 23088217

IUPAC3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(Sc2ccccc2Cl)c(Sc2ccccc2Cl)c(NCc2ccccc2)c1C#N
InChIInChI=1S/C27H16Cl3N3S2/c28-20-10-4-6-12-22(20)34-26-24(30)18(14-31)19(15-32)25(33-16-17-8-2-1-3-9-17)27(26)35-23-13-7-5-11-21(23)29/h1-13,33H,16H2
InChIKeyIYAZWYDJZXPKFC-UHFFFAOYSA-N
MW552.94 g/mol
LogP9.30
Rot. Bonds7

About 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile

3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 23088217) has the molecular formula C27H16Cl3N3S2 and a molecular weight of 552.94 g/mol. Its IUPAC name is 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile
PubChem CID23088217
Molecular FormulaC27H16Cl3N3S2
Molecular Weight552.94 g/mol
Exact Mass550.99
IUPAC Name3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(Sc2ccccc2Cl)c(Sc2ccccc2Cl)c(NCc2ccccc2)c1C#N
InChIInChI=1S/C27H16Cl3N3S2/c28-20-10-4-6-12-22(20)34-26-24(30)18(14-31)19(15-32)25(33-16-17-8-2-1-3-9-17)27(26)35-23-13-7-5-11-21(23)29/h1-13,33H,16H2
InChIKeyIYAZWYDJZXPKFC-UHFFFAOYSA-N
XLogP9.30
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis[(2-chlorophenyl)sulfanyl]benzonitrile
CID 10249651
2-(2-chlorophenyl)sulfanylbenzonitrile
CID 15643699
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
3-chloro-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 133474656
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 62500403
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile
CID 13150306
4-[(2-amino-6-chloroanilino)methyl]benzonitrile
CID 62267898
4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
CID 156777240
4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
CID 1475516

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile (CID 23088217) is 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile is N#Cc1c(Cl)c(Sc2ccccc2Cl)c(Sc2ccccc2Cl)c(NCc2ccccc2)c1C#N.
What is the InChIKey of 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is IYAZWYDJZXPKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl3N3S2/c28-20-10-4-6-12-22(20)34-26-24(30)18(14-31)19(15-32)25(33-16-17-8-2-1-3-9-17)27(26)35-23-13-7-5-11-21(23)29/h1-13,33H,16H2.
What are the key properties of 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile?
3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 552.94 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-6-chloro-4,5-bis[(2-chlorophenyl)sulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 23088217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).