2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide

C20H23BrN2O3S2 — CID 60608333

IUPAC2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide
SMILESCc1cc(SC2CCCCC2)ccc1NC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C20H23BrN2O3S2/c1-13-11-15(27-14-5-3-2-4-6-14)7-10-19(13)23-20(24)17-12-16(28(22,25)26)8-9-18(17)21/h7-12,14H,2-6H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyYRYPGIKQDPSKDC-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.08
Rot. Bonds5

About 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide

2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide (PubChem CID 60608333) has the molecular formula C20H23BrN2O3S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide
PubChem CID60608333
Molecular FormulaC20H23BrN2O3S2
Molecular Weight483.45 g/mol
Exact Mass482.03
IUPAC Name2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide
SMILESCc1cc(SC2CCCCC2)ccc1NC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C20H23BrN2O3S2/c1-13-11-15(27-14-5-3-2-4-6-14)7-10-19(13)23-20(24)17-12-16(28(22,25)26)8-9-18(17)21/h7-12,14H,2-6H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyYRYPGIKQDPSKDC-UHFFFAOYSA-N
XLogP5.08
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 60608611
(2R)-N-(4-cyclohexylsulfanyl-2-methylphenyl)-2-methylsulfonylpropanamide
CID 52515319
(2R)-2-amino-N-(4-cyclohexylsulfanyl-2-methylphenyl)propanamide;hydrochloride
CID 119309258
1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea
CID 110911006
4-amino-N-(4-cyclohexylsulfanyl-2-methylphenyl)pentanamide;hydrochloride
CID 120561649
2,5-dibromo-N-(2-methyl-4-sulfamoylphenyl)thiophene-3-carboxamide
CID 107965297
2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
CID 60872682
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
2-bromo-N-(1-cyclobutylethyl)-5-sulfamoylbenzamide
CID 115769124
3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide
CID 19594489
2-bromo-N-(1-oxothian-4-yl)-5-sulfamoylbenzamide
CID 115886717
2-cyclobutyl-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 103164399

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide?
The IUPAC name of 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide (CID 60608333) is 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide?
The canonical SMILES for 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide is Cc1cc(SC2CCCCC2)ccc1NC(=O)c1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide?
The InChIKey is YRYPGIKQDPSKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S2/c1-13-11-15(27-14-5-3-2-4-6-14)7-10-19(13)23-20(24)17-12-16(28(22,25)26)8-9-18(17)21/h7-12,14H,2-6H2,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide?
2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide has a molecular weight of 483.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 60608333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).