4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C14H17N9O4S3 — CID 138610697

IUPAC4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)NC3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)s1
InChIInChI=1S/C14H17N9O4S3/c15-14-18-6-9(28-14)8-1-2-10(30(26,27)21-7-3-4-17-5-7)12(29(16,24)25)11(8)13-19-22-23-20-13/h1-2,6-7,17,21H,3-5H2,(H2,15,18)(H2,16,24,25)(H,19,20,22,23)
InChIKeyDSYLPQWDXAPXNT-UHFFFAOYSA-N
MW471.55 g/mol
LogP-1.14
Rot. Bonds6

About 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 138610697) has the molecular formula C14H17N9O4S3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID138610697
Molecular FormulaC14H17N9O4S3
Molecular Weight471.55 g/mol
Exact Mass471.06
IUPAC Name4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)NC3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)s1
InChIInChI=1S/C14H17N9O4S3/c15-14-18-6-9(28-14)8-1-2-10(30(26,27)21-7-3-4-17-5-7)12(29(16,24)25)11(8)13-19-22-23-20-13/h1-2,6-7,17,21H,3-5H2,(H2,15,18)(H2,16,24,25)(H,19,20,22,23)
InChIKeyDSYLPQWDXAPXNT-UHFFFAOYSA-N
XLogP-1.14
TPSA211.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310489
4-[3-(dimethylamino)-3-methylazetidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089259
4-[2-(1-aminoethyl)-1H-benzimidazol-4-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310933
4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311867
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089323
4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155338609
8-[4-[[(3R)-pyrrolidin-3-yl]sulfamoyl]-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 155338611
6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
CID 145214723
4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310764
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 157476213

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 138610697) is 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1ncc(-c2ccc(S(=O)(=O)NC3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)s1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is DSYLPQWDXAPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N9O4S3/c15-14-18-6-9(28-14)8-1-2-10(30(26,27)21-7-3-4-17-5-7)12(29(16,24)25)11(8)13-19-22-23-20-13/h1-2,6-7,17,21H,3-5H2,(H2,15,18)(H2,16,24,25)(H,19,20,22,23).
What are the key properties of 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 471.55 g/mol, XLogP of -1.14, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 138610697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).