3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H19N9O4S3 — CID 135311128

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N4CC[C@@H](N)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H19N9O4S3/c19-9-6-7-27(8-9)34(30,31)13-5-4-10(11-2-1-3-12-15(11)22-18(20)32-12)14(16(13)33(21,28)29)17-23-25-26-24-17/h1-5,9H,6-8,19H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)/t9-/m1/s1
InChIKeyUZDRIDPZPMGZOL-SECBINFHSA-N
MW521.61 g/mol
LogP0.09
Rot. Bonds5

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135311128) has the molecular formula C18H19N9O4S3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135311128
Molecular FormulaC18H19N9O4S3
Molecular Weight521.61 g/mol
Exact Mass521.07
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N4CC[C@@H](N)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H19N9O4S3/c19-9-6-7-27(8-9)34(30,31)13-5-4-10(11-2-1-3-12-15(11)22-18(20)32-12)14(16(13)33(21,28)29)17-23-25-26-24-17/h1-5,9H,6-8,19H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)/t9-/m1/s1
InChIKeyUZDRIDPZPMGZOL-SECBINFHSA-N
XLogP0.09
TPSA216.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149650
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-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 159232624
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-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
CID 171930636
4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149157312
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150102
3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid
CID 123902771
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150190

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135311128) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)N4CC[C@@H](N)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is UZDRIDPZPMGZOL-SECBINFHSA-N. The full InChI is InChI=1S/C18H19N9O4S3/c19-9-6-7-27(8-9)34(30,31)13-5-4-10(11-2-1-3-12-15(11)22-18(20)32-12)14(16(13)33(21,28)29)17-23-25-26-24-17/h1-5,9H,6-8,19H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)/t9-/m1/s1.
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 521.61 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135311128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).