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

C19H34FN5O4S2 — CID 153496438

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOC(C)CCN1C(=O)N(C2NC(C)NS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C19H34FN5O4S2/c1-12(29-3)6-9-24-15-5-4-14(31(27,28)23-19(11-20)7-8-19)10-16(15)25(18(24)26)17-21-13(2)22-30-17/h12-17,21-23H,4-11H2,1-3H3
InChIKeyHBHLMWPBSBRBAX-UHFFFAOYSA-N
MW479.64 g/mol
LogP1.33
Rot. Bonds9

About N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-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-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 153496438) has the molecular formula C19H34FN5O4S2 and a molecular weight of 479.64 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-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-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID153496438
Molecular FormulaC19H34FN5O4S2
Molecular Weight479.64 g/mol
Exact Mass479.20
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOC(C)CCN1C(=O)N(C2NC(C)NS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C19H34FN5O4S2/c1-12(29-3)6-9-24-15-5-4-14(31(27,28)23-19(11-20)7-8-19)10-16(15)25(18(24)26)17-21-13(2)22-30-17/h12-17,21-23H,4-11H2,1-3H3
InChIKeyHBHLMWPBSBRBAX-UHFFFAOYSA-N
XLogP1.33
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 51.33
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-(3-methoxybutyl)-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-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 153496438) is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-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-(3-methoxybutyl)-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-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is COC(C)CCN1C(=O)N(C2NC(C)NS2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is HBHLMWPBSBRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34FN5O4S2/c1-12(29-3)6-9-24-15-5-4-14(31(27,28)23-19(11-20)7-8-19)10-16(15)25(18(24)26)17-21-13(2)22-30-17/h12-17,21-23H,4-11H2,1-3H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-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-(3-methoxybutyl)-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 479.64 g/mol, XLogP of 1.33, 9 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-(3-methoxybutyl)-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 153496438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).