N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide

C16H21N3O6S2 — CID 124741969

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc2[nH]1
InChIInChI=1S/C16H21N3O6S2/c20-16-17-14-4-3-13(8-15(14)18-16)27(23,24)19(9-12-2-1-6-25-12)11-5-7-26(21,22)10-11/h3-4,8,11-12H,1-2,5-7,9-10H2,(H2,17,18,20)/t11-,12+/m0/s1
InChIKeyXBGGIVULFHVOQV-NWDGAFQWSA-N
MW415.49 g/mol
LogP0.21
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 124741969) has the molecular formula C16H21N3O6S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
PubChem CID124741969
Molecular FormulaC16H21N3O6S2
Molecular Weight415.49 g/mol
Exact Mass415.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc2[nH]1
InChIInChI=1S/C16H21N3O6S2/c20-16-17-14-4-3-13(8-15(14)18-16)27(23,24)19(9-12-2-1-6-25-12)11-5-7-26(21,22)10-11/h3-4,8,11-12H,1-2,5-7,9-10H2,(H2,17,18,20)/t11-,12+/m0/s1
InChIKeyXBGGIVULFHVOQV-NWDGAFQWSA-N
XLogP0.21
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110733250
4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40957687
N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 39965123
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylethenesulfonamide
CID 124840323
(Z)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylethenesulfonamide
CID 92934602
N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 45352760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25350812
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6600832
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260448
5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 31316655

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide (CID 124741969) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc2[nH]1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
The InChIKey is XBGGIVULFHVOQV-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N3O6S2/c20-16-17-14-4-3-13(8-15(14)18-16)27(23,24)19(9-12-2-1-6-25-12)11-5-7-26(21,22)10-11/h3-4,8,11-12H,1-2,5-7,9-10H2,(H2,17,18,20)/t11-,12+/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 415.49 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 124741969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).