N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C17H30FN5O4S2 — CID 140884804

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NC(C)NS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C17H30FN5O4S2/c1-11-19-15(28-20-11)23-14-9-12(29(25,26)21-17(10-18)5-6-17)3-4-13(14)22(16(23)24)7-8-27-2/h11-15,19-21H,3-10H2,1-2H3
InChIKeyYESALNBIIRAUMX-UHFFFAOYSA-N
MW451.59 g/mol
LogP0.55
Rot. Bonds8

About N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884804) has the molecular formula C17H30FN5O4S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884804
Molecular FormulaC17H30FN5O4S2
Molecular Weight451.59 g/mol
Exact Mass451.17
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NC(C)NS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C17H30FN5O4S2/c1-11-19-15(28-20-11)23-14-9-12(29(25,26)21-17(10-18)5-6-17)3-4-13(14)22(16(23)24)7-8-27-2/h11-15,19-21H,3-10H2,1-2H3
InChIKeyYESALNBIIRAUMX-UHFFFAOYSA-N
XLogP0.55
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884804) is N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is COCCN1C(=O)N(C2NC(C)NS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is YESALNBIIRAUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FN5O4S2/c1-11-19-15(28-20-11)23-14-9-12(29(25,26)21-17(10-18)5-6-17)3-4-13(14)22(16(23)24)7-8-27-2/h11-15,19-21H,3-10H2,1-2H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 451.59 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).