1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide

C16H22FN5O3S2 — CID 135215739

IUPAC1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(C2NNC(C)S2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C16H22FN5O3S2/c1-3-21-12-5-4-11(27(24,25)20-16(9-17)6-7-16)8-13(12)22(15(21)23)14-19-18-10(2)26-14/h4-5,8,10,14,18-20H,3,6-7,9H2,1-2H3
InChIKeyHGWJCCFTXNTBIP-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.25
Rot. Bonds6

About 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide

1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 135215739) has the molecular formula C16H22FN5O3S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID135215739
Molecular FormulaC16H22FN5O3S2
Molecular Weight415.52 g/mol
Exact Mass415.11
IUPAC Name1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(C2NNC(C)S2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C16H22FN5O3S2/c1-3-21-12-5-4-11(27(24,25)20-16(9-17)6-7-16)8-13(12)22(15(21)23)14-19-18-10(2)26-14/h4-5,8,10,14,18-20H,3,6-7,9H2,1-2H3
InChIKeyHGWJCCFTXNTBIP-UHFFFAOYSA-N
XLogP1.25
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-2-yl)benzimidazole-5-sulfonamide
CID 135215660
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
CID 135215742
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183448
N-[1-(fluoromethyl)cyclopropyl]-3-(2-hydrazinylethyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 134183136
1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415880
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415878
N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 169187219
N-(2,3-dimethyloxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032025
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404644
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415869
N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032152

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide (CID 135215739) is 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(C2NNC(C)S2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21.
What is the InChIKey of 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is HGWJCCFTXNTBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O3S2/c1-3-21-12-5-4-11(27(24,25)20-16(9-17)6-7-16)8-13(12)22(15(21)23)14-19-18-10(2)26-14/h4-5,8,10,14,18-20H,3,6-7,9H2,1-2H3.
What are the key properties of 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide?
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 415.52 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 135215739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).