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

C20H23N9O4S3 — CID 135311373

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN1CC[C@@H](CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28)/t11-/m0/s1
InChIKeyFCAMBFBBLOARFF-NSHDSACASA-N
MW549.66 g/mol
LogP0.60
Rot. Bonds7

About 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

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 (PubChem CID 135311373) has the molecular formula C20H23N9O4S3 and a molecular weight of 549.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311373
Molecular FormulaC20H23N9O4S3
Molecular Weight549.66 g/mol
Exact Mass549.10
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN1CC[C@@H](CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
InChIInChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28)/t11-/m0/s1
InChIKeyFCAMBFBBLOARFF-NSHDSACASA-N
XLogP0.60
TPSA202.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311128
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
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-(6-amino-8-oxabicyclo[3.2.1]octan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310742
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-(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-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
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-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC[C@@H](CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1.
What is the InChIKey of 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?
The InChIKey is FCAMBFBBLOARFF-NSHDSACASA-N. The full InChI is InChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.66 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135311373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).