N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide

C18H26N4O4S — CID 135111853

IUPACN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide
SMILESCc1nc2ccccc2n1CCC(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C
InChIInChI=1S/C18H26N4O4S/c1-13-19-15-6-4-5-7-17(15)22(13)9-8-18(23)20-16-11-26-10-14(16)12-27(24,25)21(2)3/h4-7,14,16H,8-12H2,1-3H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyVYPGFBJXVCUOKX-HOCLYGCPSA-N
MW394.50 g/mol
LogP0.76
Rot. Bonds7

About N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide

N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide (PubChem CID 135111853) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide
PubChem CID135111853
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide
SMILESCc1nc2ccccc2n1CCC(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C
InChIInChI=1S/C18H26N4O4S/c1-13-19-15-6-4-5-7-17(15)22(13)9-8-18(23)20-16-11-26-10-14(16)12-27(24,25)21(2)3/h4-7,14,16H,8-12H2,1-3H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyVYPGFBJXVCUOKX-HOCLYGCPSA-N
XLogP0.76
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzimidazol-1-yl)-N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]propanamide
CID 135119309
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-pyrazol-1-ylpropanamide
CID 135094246
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-(2H-indazol-3-yl)acetamide
CID 135097685
3-(2-ethylbenzimidazol-1-yl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]propanamide
CID 135091628
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 135119880
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 135117688
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]quinoline-4-carboxamide
CID 135116985
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,3-dimethylimidazo[4,5-b]pyridine-7-carboxamide
CID 157017466
2-(2,5-dimethylphenyl)-N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]acetamide
CID 135094048
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-thiophen-3-ylpropanamide
CID 135119672
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-fluorobenzamide
CID 135093823

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide?
The IUPAC name of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide (CID 135111853) is N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide?
The canonical SMILES for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide is Cc1nc2ccccc2n1CCC(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C.
What is the InChIKey of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide?
The InChIKey is VYPGFBJXVCUOKX-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-13-19-15-6-4-5-7-17(15)22(13)9-8-18(23)20-16-11-26-10-14(16)12-27(24,25)21(2)3/h4-7,14,16H,8-12H2,1-3H3,(H,20,23)/t14-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide?
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-(2-methylbenzimidazol-1-yl)propanamide is sourced from PubChem (CID 135111853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).