N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide

C21H34N4O3S2 — CID 29180122

IUPACN-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCCCn1c(SCC(=O)N[C@H](C)CC)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C21H34N4O3S2/c1-6-10-13-25-19-12-11-17(30(27,28)24(8-3)9-4)14-18(19)23-21(25)29-15-20(26)22-16(5)7-2/h11-12,14,16H,6-10,13,15H2,1-5H3,(H,22,26)/t16-/m1/s1
InChIKeyYCOLCZHLDUYWPY-MRXNPFEDSA-N
MW454.66 g/mol
LogP3.87
Rot. Bonds12

About N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide

N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 29180122) has the molecular formula C21H34N4O3S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID29180122
Molecular FormulaC21H34N4O3S2
Molecular Weight454.66 g/mol
Exact Mass454.21
IUPAC NameN-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCCCn1c(SCC(=O)N[C@H](C)CC)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C21H34N4O3S2/c1-6-10-13-25-19-12-11-17(30(27,28)24(8-3)9-4)14-18(19)23-21(25)29-15-20(26)22-16(5)7-2/h11-12,14,16H,6-10,13,15H2,1-5H3,(H,22,26)/t16-/m1/s1
InChIKeyYCOLCZHLDUYWPY-MRXNPFEDSA-N
XLogP3.87
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
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CID 24658023
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
N-[(2S)-butan-2-yl]-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 34674284
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CID 78857377
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CID 55998031
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 41317992
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 42374829
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide (CID 29180122) is N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide is CCCCn1c(SCC(=O)N[C@H](C)CC)nc2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is YCOLCZHLDUYWPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H34N4O3S2/c1-6-10-13-25-19-12-11-17(30(27,28)24(8-3)9-4)14-18(19)23-21(25)29-15-20(26)22-16(5)7-2/h11-12,14,16H,6-10,13,15H2,1-5H3,(H,22,26)/t16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide?
N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 454.66 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 29180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).