4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C17H23FN10O4S2 — CID 139269283

IUPAC4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESC[C@@H](CN)NS(=O)(=O)c1ccc(-c2cc(F)cc3[nH]c(N)nc23)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C17H23FN10O4S2/c1-7(6-19)26-34(31,32)12-3-2-9(10-4-8(18)5-11-14(10)23-17(20)22-11)13(15(12)33(21,29)30)16-24-27-28-25-16/h2-5,7,16,24-28H,6,19H2,1H3,(H3,20,22,23)(H2,21,29,30)/t7-/m0/s1
InChIKeyNUUJVKUUDNIOIY-ZETCQYMHSA-N
MW514.57 g/mol
LogP-1.66
Rot. Bonds7

About 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269283) has the molecular formula C17H23FN10O4S2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269283
Molecular FormulaC17H23FN10O4S2
Molecular Weight514.57 g/mol
Exact Mass514.13
IUPAC Name4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESC[C@@H](CN)NS(=O)(=O)c1ccc(-c2cc(F)cc3[nH]c(N)nc23)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C17H23FN10O4S2/c1-7(6-19)26-34(31,32)12-3-2-9(10-4-8(18)5-11-14(10)23-17(20)22-11)13(15(12)33(21,29)30)16-24-27-28-25-16/h2-5,7,16,24-28H,6,19H2,1H3,(H3,20,22,23)(H2,21,29,30)/t7-/m0/s1
InChIKeyNUUJVKUUDNIOIY-ZETCQYMHSA-N
XLogP-1.66
TPSA235.17 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 5-1.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide with MolForge

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Related Compounds

3-(2-amino-3H-benzimidazol-4-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266485
US10221163, Example 1
CID 124159584
3-(2-amino-4-methyl-1H-benzo[d]imidazol-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257024
3-(2-amino-5-fluoro-1H-benzo[d]imidazol-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257228
3-(2-amino-5-(trifluoromethyl)-1H-benzo[d]imidazol-7-yl)-N,N-bis(4-methoxybenzyl)-2-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)-6-(trifluoromethyl) benzenesulfonamide
CID 118266302
US10227331, Example 251
CID 124157432
US10227331, Example 260
CID 124159633
3-(2-amino-1-ethyl-1H-benzimidazol-5-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823725
US10227331, Example 262
CID 135149657
US10221163, Example 445
CID 135310710
US10221163, Example 446
CID 135310917
US10221163, Example 181
CID 135311336

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269283) is 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is C[C@@H](CN)NS(=O)(=O)c1ccc(-c2cc(F)cc3[nH]c(N)nc23)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is NUUJVKUUDNIOIY-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H23FN10O4S2/c1-7(6-19)26-34(31,32)12-3-2-9(10-4-8(18)5-11-14(10)23-17(20)22-11)13(15(12)33(21,29)30)16-24-27-28-25-16/h2-5,7,16,24-28H,6,19H2,1H3,(H3,20,22,23)(H2,21,29,30)/t7-/m0/s1.
What are the key properties of 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 514.57 g/mol, XLogP of -1.66, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-1-N-[(2S)-1-aminopropan-2-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).