6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C15H26FN5O3S2 — CID 140884682

IUPAC6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NSC(N2C(=O)N(C)C3CC(F)C(S(=O)(=O)NC4(C)CC4)CC32)N1
InChIInChI=1S/C15H26FN5O3S2/c1-8-17-13(25-18-8)21-11-7-12(26(23,24)19-15(2)4-5-15)9(16)6-10(11)20(3)14(21)22/h8-13,17-19H,4-7H2,1-3H3
InChIKeyKOFMOZCQUSTBGR-UHFFFAOYSA-N
MW407.54 g/mol
LogP0.53
Rot. Bonds4

About 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884682) has the molecular formula C15H26FN5O3S2 and a molecular weight of 407.54 g/mol. Its IUPAC name is 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884682
Molecular FormulaC15H26FN5O3S2
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NSC(N2C(=O)N(C)C3CC(F)C(S(=O)(=O)NC4(C)CC4)CC32)N1
InChIInChI=1S/C15H26FN5O3S2/c1-8-17-13(25-18-8)21-11-7-12(26(23,24)19-15(2)4-5-15)9(16)6-10(11)20(3)14(21)22/h8-13,17-19H,4-7H2,1-3H3
InChIKeyKOFMOZCQUSTBGR-UHFFFAOYSA-N
XLogP0.53
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884682) is 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-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 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1NSC(N2C(=O)N(C)C3CC(F)C(S(=O)(=O)NC4(C)CC4)CC32)N1.
What is the InChIKey of 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is KOFMOZCQUSTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN5O3S2/c1-8-17-13(25-18-8)21-11-7-12(26(23,24)19-15(2)4-5-15)9(16)6-10(11)20(3)14(21)22/h8-13,17-19H,4-7H2,1-3H3.
What are the key properties of 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
6-fluoro-1-methyl-N-(1-methylcyclopropyl)-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 407.54 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-N-(1-methylcyclopropyl)-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 140884682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).