butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide

C31H39Cl2N5OS — CID 144621179

IUPACbutane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide
SMILESC=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N(CC)SN(C)CC)cc2Cl)ccc1Cl.CCCC
InChIInChI=1S/C27H29Cl2N5OS.C4H10/c1-5-33(4)36-34(6-2)22-12-13-23(25(29)16-22)27(35)32-21-11-14-24(28)20(15-21)18-31-17-19-9-7-8-10-26(19)30-3;1-3-4-2/h7-17H,3,5-6,18H2,1-2,4H3,(H,32,35);3-4H2,1-2H3/b31-17+;
InChIKeyHEAVGRSNFBAENQ-DCJTZURGSA-N
MW600.66 g/mol
LogP9.34
Rot. Bonds12

About butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide

butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide (PubChem CID 144621179) has the molecular formula C31H39Cl2N5OS and a molecular weight of 600.66 g/mol. Its IUPAC name is butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide.

Molecular Properties

Compound Namebutane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide
PubChem CID144621179
Molecular FormulaC31H39Cl2N5OS
Molecular Weight600.66 g/mol
Exact Mass599.23
IUPAC Namebutane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide
SMILESC=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N(CC)SN(C)CC)cc2Cl)ccc1Cl.CCCC
InChIInChI=1S/C27H29Cl2N5OS.C4H10/c1-5-33(4)36-34(6-2)22-12-13-23(25(29)16-22)27(35)32-21-11-14-24(28)20(15-21)18-31-17-19-9-7-8-10-26(19)30-3;1-3-4-2/h7-17H,3,5-6,18H2,1-2,4H3,(H,32,35);3-4H2,1-2H3/b31-17+;
InChIKeyHEAVGRSNFBAENQ-DCJTZURGSA-N
XLogP9.34
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-2-fluoro-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621847
2-chloro-5-[[4-[ethyl(methyl)amino]benzoyl]amino]-N-phenylbenzamide
CID 86954752
2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane
CID 144621436
N-(3-amino-4-ethylphenyl)-2-chloro-4-methylbenzamide
CID 106860388
N-[4-chloro-3-(methylamino)phenyl]-4-[ethyl(ethylsulfanyl)amino]-2-fluorobenzamide
CID 144620981
2-chloro-N-[3-(diethylcarbamoyl)phenyl]benzamide
CID 17194505
2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 46496158
N-(3-acetyl-4-chlorophenyl)-2-chlorobenzamide
CID 22888926
2-chloro-N-(3-chlorophenyl)-5-[methyl(methylsulfanyl)amino]benzamide
CID 146668345
N-[4-chloro-3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-methylbenzamide
CID 1318497
2-chloro-5-[[(2R)-2-ethoxypropanoyl]amino]-N-phenylbenzamide
CID 96550328
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709

Frequently Asked Questions

What is the IUPAC name of butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide?
The IUPAC name of butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide (CID 144621179) is butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide.
What is the SMILES notation for butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide?
The canonical SMILES for butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide is C=Nc1ccccc1/C=N/Cc1cc(NC(=O)c2ccc(N(CC)SN(C)CC)cc2Cl)ccc1Cl.CCCC.
What is the InChIKey of butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide?
The InChIKey is HEAVGRSNFBAENQ-DCJTZURGSA-N. The full InChI is InChI=1S/C27H29Cl2N5OS.C4H10/c1-5-33(4)36-34(6-2)22-12-13-23(25(29)16-22)27(35)32-21-11-14-24(28)20(15-21)18-31-17-19-9-7-8-10-26(19)30-3;1-3-4-2/h7-17H,3,5-6,18H2,1-2,4H3,(H,32,35);3-4H2,1-2H3/b31-17+;.
What are the key properties of butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide?
butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide has a molecular weight of 600.66 g/mol, XLogP of 9.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide is sourced from PubChem (CID 144621179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).