2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C20H30N4O3S2 — CID 40590464

IUPAC2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCCCCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H30N4O3S2/c1-3-4-11-24-18-10-9-15(29(21,26)27)12-17(18)23-20(24)28-13-19(25)22-16-8-6-5-7-14(16)2/h9-10,12,14,16H,3-8,11,13H2,1-2H3,(H,22,25)(H2,21,26,27)/t14-,16-/m1/s1
InChIKeyYLGFWDMIZYPUJG-GDBMZVCRSA-N
MW438.62 g/mol
LogP3.27
Rot. Bonds8

About 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 40590464) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID40590464
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCCCCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H30N4O3S2/c1-3-4-11-24-18-10-9-15(29(21,26)27)12-17(18)23-20(24)28-13-19(25)22-16-8-6-5-7-14(16)2/h9-10,12,14,16H,3-8,11,13H2,1-2H3,(H,22,25)(H2,21,26,27)/t14-,16-/m1/s1
InChIKeyYLGFWDMIZYPUJG-GDBMZVCRSA-N
XLogP3.27
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41093974
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875981
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7173080
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7173082
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4883887
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 4809907
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 40590464) is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide is CCCCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is YLGFWDMIZYPUJG-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-3-4-11-24-18-10-9-15(29(21,26)27)12-17(18)23-20(24)28-13-19(25)22-16-8-6-5-7-14(16)2/h9-10,12,14,16H,3-8,11,13H2,1-2H3,(H,22,25)(H2,21,26,27)/t14-,16-/m1/s1.
What are the key properties of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 438.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 40590464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).