N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane

C21H31ClN2OS — CID 170607588

IUPACN-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane
SMILESC/C(=N/NS(=O)c1ccc(C)cc1)c1c(C)cccc1Cl.CC.CCC
InChIInChI=1S/C16H17ClN2OS.C3H8.C2H6/c1-11-7-9-14(10-8-11)21(20)19-18-13(3)16-12(2)5-4-6-15(16)17;1-3-2;1-2/h4-10,19H,1-3H3;3H2,1-2H3;1-2H3/b18-13-;;
InChIKeyXNNONAKWTGYQLU-TWNXTNBYSA-N
MW395.01 g/mol
LogP6.44
Rot. Bonds4

About N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane

N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane (PubChem CID 170607588) has the molecular formula C21H31ClN2OS and a molecular weight of 395.01 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane
PubChem CID170607588
Molecular FormulaC21H31ClN2OS
Molecular Weight395.01 g/mol
Exact Mass394.18
IUPAC NameN-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane
SMILESC/C(=N/NS(=O)c1ccc(C)cc1)c1c(C)cccc1Cl.CC.CCC
InChIInChI=1S/C16H17ClN2OS.C3H8.C2H6/c1-11-7-9-14(10-8-11)21(20)19-18-13(3)16-12(2)5-4-6-15(16)17;1-3-2;1-2/h4-10,19H,1-3H3;3H2,1-2H3;1-2H3/b18-13-;;
InChIKeyXNNONAKWTGYQLU-TWNXTNBYSA-N
XLogP6.44
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.01
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2-ethyl-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide
CID 170607634
(1E)-2,6-dimethyl-N-(4-methylphenyl)sulfinylbenzenecarbohydrazonoyl chloride;ethane;pentane
CID 176557337
1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
CID 170608084
[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-dimethyl-(4-methylphenyl)sulfinylazanium
CID 170608254
(1Z)-2-chloro-6-cyano-N-(4-methylphenyl)sulfinylbenzenecarbohydrazonoyl chloride
CID 170607724
1-chloro-3-methyl-2-prop-1-en-2-ylbenzene;propane
CID 163302600
CID 170607530
CID 170607530
1,3-dimethyl-2-[(Z)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
CID 170607608
lithium (2-chloro-6-methylbenzoyl)-(4-methylphenyl)phosphanide
CID 141016755
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
1-methyl-2-[(Z)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]-3-propan-2-ylbenzene
CID 176557198
1-chloro-3-methyl-2-(4-propylhept-3-en-3-yl)benzene
CID 155108241

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane?
The IUPAC name of N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane (CID 170607588) is N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane.
What is the SMILES notation for N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane?
The canonical SMILES for N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane is C/C(=N/NS(=O)c1ccc(C)cc1)c1c(C)cccc1Cl.CC.CCC.
What is the InChIKey of N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane?
The InChIKey is XNNONAKWTGYQLU-TWNXTNBYSA-N. The full InChI is InChI=1S/C16H17ClN2OS.C3H8.C2H6/c1-11-7-9-14(10-8-11)21(20)19-18-13(3)16-12(2)5-4-6-15(16)17;1-3-2;1-2/h4-10,19H,1-3H3;3H2,1-2H3;1-2H3/b18-13-;;.
What are the key properties of N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane?
N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane has a molecular weight of 395.01 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane is sourced from PubChem (CID 170607588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).