2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide

C23H29N3O4S2 — CID 55551435

IUPAC2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
SMILESCN(C(=O)CSc1ccccc1C(=O)Nc1ccc(CS(N)(=O)=O)cc1)C1CCCCC1
InChIInChI=1S/C23H29N3O4S2/c1-26(19-7-3-2-4-8-19)22(27)15-31-21-10-6-5-9-20(21)23(28)25-18-13-11-17(12-14-18)16-32(24,29)30/h5-6,9-14,19H,2-4,7-8,15-16H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyUNMDFODVWHPDCL-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.61
Rot. Bonds8

About 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide (PubChem CID 55551435) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
PubChem CID55551435
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
SMILESCN(C(=O)CSc1ccccc1C(=O)Nc1ccc(CS(N)(=O)=O)cc1)C1CCCCC1
InChIInChI=1S/C23H29N3O4S2/c1-26(19-7-3-2-4-8-19)22(27)15-31-21-10-6-5-9-20(21)23(28)25-18-13-11-17(12-14-18)16-32(24,29)30/h5-6,9-14,19H,2-4,7-8,15-16H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyUNMDFODVWHPDCL-UHFFFAOYSA-N
XLogP3.61
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate
CID 3253986
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887920
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
CID 55332093
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(1-methylpyrazol-3-yl)benzamide
CID 51237876
N-butan-2-yl-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide
CID 55334635
3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
CID 119177043
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-piperidin-4-ylbenzamide
CID 119388889
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 55857671
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112765032
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 31737743
N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide
CID 55593957
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 55408612

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide (CID 55551435) is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide is CN(C(=O)CSc1ccccc1C(=O)Nc1ccc(CS(N)(=O)=O)cc1)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide?
The InChIKey is UNMDFODVWHPDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-26(19-7-3-2-4-8-19)22(27)15-31-21-10-6-5-9-20(21)23(28)25-18-13-11-17(12-14-18)16-32(24,29)30/h5-6,9-14,19H,2-4,7-8,15-16H2,1H3,(H,25,28)(H2,24,29,30).
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide?
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide has a molecular weight of 475.64 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide is sourced from PubChem (CID 55551435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).