3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide

C21H18Cl2N2O4S2 — CID 55471554

IUPAC3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NC(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C21H18Cl2N2O4S2/c1-29-19-8-6-16(31(24,27)28)11-18(19)25-21(26)14-4-2-3-13(9-14)12-30-20-10-15(22)5-7-17(20)23/h2-11H,12H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyDTZCQJNSESOGNO-UHFFFAOYSA-N
MW497.43 g/mol
LogP5.19
Rot. Bonds7

About 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide

3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide (PubChem CID 55471554) has the molecular formula C21H18Cl2N2O4S2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide
PubChem CID55471554
Molecular FormulaC21H18Cl2N2O4S2
Molecular Weight497.43 g/mol
Exact Mass496.01
IUPAC Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NC(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C21H18Cl2N2O4S2/c1-29-19-8-6-16(31(24,27)28)11-18(19)25-21(26)14-4-2-3-13(9-14)12-30-20-10-15(22)5-7-17(20)23/h2-11H,12H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyDTZCQJNSESOGNO-UHFFFAOYSA-N
XLogP5.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxy-5-sulfamoylphenyl)benzamide
CID 2985802
3-(4-chlorophenyl)-N-(2-methoxy-5-sulfamoylphenyl)propanamide
CID 51281176
N-(4-chloro-2,5-dimethoxyphenyl)-3-(methylsulfanylmethyl)benzamide
CID 9162789
N-(5-chloro-2-methoxyphenyl)-3-(ethylsulfamoyl)benzamide
CID 26582371
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984811
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921508
3-chloro-N-(2-methyl-5-sulfamoylphenyl)benzamide
CID 5211673
3-chloro-N-[2-methoxy-5-(phenylsulfamoyl)phenyl]benzamide
CID 4646574
N-[5-(butylsulfamoyl)-2-methoxyphenyl]-3-chlorobenzamide
CID 4983601
N-(2-methoxy-5-sulfamoylphenyl)furan-3-carboxamide
CID 47129641
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873
N-(2-methoxy-5-sulfamoylphenyl)pyridazine-4-carboxamide
CID 115742519

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide (CID 55471554) is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide is COc1ccc(S(N)(=O)=O)cc1NC(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide?
The InChIKey is DTZCQJNSESOGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S2/c1-29-19-8-6-16(31(24,27)28)11-18(19)25-21(26)14-4-2-3-13(9-14)12-30-20-10-15(22)5-7-17(20)23/h2-11H,12H2,1H3,(H,25,26)(H2,24,27,28).
What are the key properties of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide?
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide has a molecular weight of 497.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(2-methoxy-5-sulfamoylphenyl)benzamide is sourced from PubChem (CID 55471554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).