4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C20H23N9O5S3 — CID 135311956

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCC4(N)CCOCC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C20H23N9O5S3/c21-19-25-16-12(2-1-3-13(16)35-19)11-4-5-14(17(36(23,30)31)15(11)18-26-28-29-27-18)37(32,33)24-10-20(22)6-8-34-9-7-20/h1-5,24H,6-10,22H2,(H2,21,25)(H2,23,30,31)(H,26,27,28,29)
InChIKeyRPFSQALYXQGHSI-UHFFFAOYSA-N
MW565.66 g/mol
LogP0.16
Rot. Bonds7

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311956) has the molecular formula C20H23N9O5S3 and a molecular weight of 565.66 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311956
Molecular FormulaC20H23N9O5S3
Molecular Weight565.66 g/mol
Exact Mass565.10
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCC4(N)CCOCC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C20H23N9O5S3/c21-19-25-16-12(2-1-3-13(16)35-19)11-4-5-14(17(36(23,30)31)15(11)18-26-28-29-27-18)37(32,33)24-10-20(22)6-8-34-9-7-20/h1-5,24H,6-10,22H2,(H2,21,25)(H2,23,30,31)(H,26,27,28,29)
InChIKeyRPFSQALYXQGHSI-UHFFFAOYSA-N
XLogP0.16
TPSA234.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311373
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azoniabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 148744568
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
CID 171930636
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149650
1-N-[(3R,3aR,6S,6aR)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide acetate
CID 157121108
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 159232624
(2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate
CID 160859605
[amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate
CID 138610739
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-(2-pyridin-4-ylethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311666
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053
4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149157312

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311956) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NCC4(N)CCOCC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is RPFSQALYXQGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O5S3/c21-19-25-16-12(2-1-3-13(16)35-19)11-4-5-14(17(36(23,30)31)15(11)18-26-28-29-27-18)37(32,33)24-10-20(22)6-8-34-9-7-20/h1-5,24H,6-10,22H2,(H2,21,25)(H2,23,30,31)(H,26,27,28,29).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 565.66 g/mol, XLogP of 0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).