2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane

C34H47Cl4N3O2S — CID 144621436

IUPAC2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane
SMILESCCCCCC.CCCSN(CC)c1ccc(C(=O)Nc2ccc(Cl)c(NC=O)c2)c(Cl)c1.CCCl.Cc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2N3O2S.C7H7Cl.C6H14.C2H5Cl/c1-3-9-27-24(4-2)14-6-7-15(17(21)11-14)19(26)23-13-5-8-16(20)18(10-13)22-12-25;1-6-3-2-4-7(8)5-6;1-3-5-6-4-2;1-2-3/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,25)(H,23,26);2-5H,1H3;3-6H2,1-2H3;2H2,1H3
InChIKeyCREWEDZBQRGMJS-UHFFFAOYSA-N
MW703.65 g/mol
LogP12.18
Rot. Bonds12

About 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane

2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane (PubChem CID 144621436) has the molecular formula C34H47Cl4N3O2S and a molecular weight of 703.65 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane
PubChem CID144621436
Molecular FormulaC34H47Cl4N3O2S
Molecular Weight703.65 g/mol
Exact Mass701.21
IUPAC Name2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane
SMILESCCCCCC.CCCSN(CC)c1ccc(C(=O)Nc2ccc(Cl)c(NC=O)c2)c(Cl)c1.CCCl.Cc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2N3O2S.C7H7Cl.C6H14.C2H5Cl/c1-3-9-27-24(4-2)14-6-7-15(17(21)11-14)19(26)23-13-5-8-16(20)18(10-13)22-12-25;1-6-3-2-4-7(8)5-6;1-3-5-6-4-2;1-2-3/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,25)(H,23,26);2-5H,1H3;3-6H2,1-2H3;2H2,1H3
InChIKeyCREWEDZBQRGMJS-UHFFFAOYSA-N
XLogP12.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.65
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-chlorophenyl)-5-[methyl(methylsulfanyl)amino]benzamide
CID 146668345
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide
CID 123776887
N-[4-[(3-butoxybenzoyl)amino]phenyl]-2,4-dichlorobenzamide
CID 2261087
butane;2-chloro-N-[4-chloro-3-[[[2-(methylideneamino)phenyl]methylideneamino]methyl]phenyl]-4-[ethyl-[ethyl(methyl)amino]sulfanylamino]benzamide
CID 144621179
2,4-dichloro-N-nonylbenzamide
CID 3596264
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
2-chloro-4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 60576616
benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane
CID 144621200
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-(3-chlorophenyl)-2-(hexadecylamino)acetamide
CID 54809142
N-(3-chlorophenyl)-2-(octylamino)acetamide
CID 78914396
N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
CID 54808683

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane?
The IUPAC name of 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane (CID 144621436) is 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane?
The canonical SMILES for 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane is CCCCCC.CCCSN(CC)c1ccc(C(=O)Nc2ccc(Cl)c(NC=O)c2)c(Cl)c1.CCCl.Cc1cccc(Cl)c1.
What is the InChIKey of 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane?
The InChIKey is CREWEDZBQRGMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S.C7H7Cl.C6H14.C2H5Cl/c1-3-9-27-24(4-2)14-6-7-15(17(21)11-14)19(26)23-13-5-8-16(20)18(10-13)22-12-25;1-6-3-2-4-7(8)5-6;1-3-5-6-4-2;1-2-3/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,25)(H,23,26);2-5H,1H3;3-6H2,1-2H3;2H2,1H3.
What are the key properties of 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane?
2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane has a molecular weight of 703.65 g/mol, XLogP of 12.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-formamidophenyl)-4-[ethyl(propylsulfanyl)amino]benzamide;chloroethane;1-chloro-3-methylbenzene;hexane is sourced from PubChem (CID 144621436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).