1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide

C21H18Cl4N2O5S2 — CID 141131546

IUPAC1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl4N2O5S2/c1-32-20-7-4-15(33(28,29)26-11-13-2-5-16(22)18(24)8-13)10-21(20)34(30,31)27-12-14-3-6-17(23)19(25)9-14/h2-10,26-27H,11-12H2,1H3
InChIKeyGIUQAEKRTKDBJK-UHFFFAOYSA-N
MW584.33 g/mol
LogP5.27
Rot. Bonds9

About 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide

1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide (PubChem CID 141131546) has the molecular formula C21H18Cl4N2O5S2 and a molecular weight of 584.33 g/mol. Its IUPAC name is 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide
PubChem CID141131546
Molecular FormulaC21H18Cl4N2O5S2
Molecular Weight584.33 g/mol
Exact Mass581.94
IUPAC Name1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl4N2O5S2/c1-32-20-7-4-15(33(28,29)26-11-13-2-5-16(22)18(24)8-13)10-21(20)34(30,31)27-12-14-3-6-17(23)19(25)9-14/h2-10,26-27H,11-12H2,1H3
InChIKeyGIUQAEKRTKDBJK-UHFFFAOYSA-N
XLogP5.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.33
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 17375973
3-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599
3,4-dichloro-N-[(6-methoxy-3-pyridinyl)methyl]benzenesulfonamide
CID 134036423
5-bromo-N-[2-(3,4-dichlorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 3746979
3,4-dichloro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 26948553
5-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 25045685
N-[(3,4-dichlorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 19680647
5-(aminomethyl)-N-[(4-chlorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 141351209
3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 87033023
N-benzyl-5-chloro-2-methoxybenzenesulfonamide
CID 801444
5-chloro-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 3716409

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide (CID 141131546) is 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide?
The InChIKey is GIUQAEKRTKDBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4N2O5S2/c1-32-20-7-4-15(33(28,29)26-11-13-2-5-16(22)18(24)8-13)10-21(20)34(30,31)27-12-14-3-6-17(23)19(25)9-14/h2-10,26-27H,11-12H2,1H3.
What are the key properties of 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide?
1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide has a molecular weight of 584.33 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(3,4-dichlorophenyl)methyl]-4-methoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 141131546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).