N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride

C18H30ClN5O3S — CID 120509123

IUPACN-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H](C)CN)n2C.Cl
InChIInChI=1S/C18H29N5O3S.ClH/c1-5-23(6-2)27(25,26)14-7-8-16-15(11-14)21-17(22(16)4)9-10-18(24)20-13(3)12-19;/h7-8,11,13H,5-6,9-10,12,19H2,1-4H3,(H,20,24);1H/t13-;/m0./s1
InChIKeyAQBHUGSSBYZJHV-ZOWNYOTGSA-N
MW431.99 g/mol
LogP1.42
Rot. Bonds9

About N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride (PubChem CID 120509123) has the molecular formula C18H30ClN5O3S and a molecular weight of 431.99 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
PubChem CID120509123
Molecular FormulaC18H30ClN5O3S
Molecular Weight431.99 g/mol
Exact Mass431.18
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H](C)CN)n2C.Cl
InChIInChI=1S/C18H29N5O3S.ClH/c1-5-23(6-2)27(25,26)14-7-8-16-15(11-14)21-17(22(16)4)9-10-18(24)20-13(3)12-19;/h7-8,11,13H,5-6,9-10,12,19H2,1-4H3,(H,20,24);1H/t13-;/m0./s1
InChIKeyAQBHUGSSBYZJHV-ZOWNYOTGSA-N
XLogP1.42
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
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3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
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N-[1-(3-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
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CID 43005366
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
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CID 35325270
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 26364425
N-[cyano-(2-fluorophenyl)methyl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 56515521
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride (CID 120509123) is N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H](C)CN)n2C.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride?
The InChIKey is AQBHUGSSBYZJHV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H29N5O3S.ClH/c1-5-23(6-2)27(25,26)14-7-8-16-15(11-14)21-17(22(16)4)9-10-18(24)20-13(3)12-19;/h7-8,11,13H,5-6,9-10,12,19H2,1-4H3,(H,20,24);1H/t13-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 120509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).