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

C16H28FN5O4S2 — CID 140884812

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NCNS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C16H28FN5O4S2/c1-26-7-6-21-12-3-2-11(28(24,25)20-16(9-17)4-5-16)8-13(12)22(15(21)23)14-18-10-19-27-14/h11-14,18-20H,2-10H2,1H3
InChIKeyRIZFVLAQIMQHDP-UHFFFAOYSA-N
MW437.56 g/mol
LogP0.16
Rot. Bonds8

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

N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884812) has the molecular formula C16H28FN5O4S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884812
Molecular FormulaC16H28FN5O4S2
Molecular Weight437.56 g/mol
Exact Mass437.16
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCN1C(=O)N(C2NCNS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C16H28FN5O4S2/c1-26-7-6-21-12-3-2-11(28(24,25)20-16(9-17)4-5-16)8-13(12)22(15(21)23)14-18-10-19-27-14/h11-14,18-20H,2-10H2,1H3
InChIKeyRIZFVLAQIMQHDP-UHFFFAOYSA-N
XLogP0.16
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 50.16
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)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884812) is N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is COCCN1C(=O)N(C2NCNS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is RIZFVLAQIMQHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN5O4S2/c1-26-7-6-21-12-3-2-11(28(24,25)20-16(9-17)4-5-16)8-13(12)22(15(21)23)14-18-10-19-27-14/h11-14,18-20H,2-10H2,1H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 437.56 g/mol, XLogP of 0.16, 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)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).