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

C21H24N10O4S3 — CID 135311867

IUPAC4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCc1csc(Nc2cccc(-c3ccc(S(=O)(=O)NC4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2)n1
InChIInChI=1S/C21H24N10O4S3/c22-9-15-11-36-21(26-15)25-13-3-1-2-12(8-13)16-4-5-17(38(34,35)29-14-6-7-24-10-14)19(37(23,32)33)18(16)20-27-30-31-28-20/h1-5,8,11,14,24,29H,6-7,9-10,22H2,(H,25,26)(H2,23,32,33)(H,27,28,30,31)
InChIKeyVUOAFRFMPXVXJW-UHFFFAOYSA-N
MW576.69 g/mol
LogP0.48
Rot. Bonds9

About 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

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 (PubChem CID 135311867) has the molecular formula C21H24N10O4S3 and a molecular weight of 576.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311867
Molecular FormulaC21H24N10O4S3
Molecular Weight576.69 g/mol
Exact Mass576.11
IUPAC Name4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCc1csc(Nc2cccc(-c3ccc(S(=O)(=O)NC4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2)n1
InChIInChI=1S/C21H24N10O4S3/c22-9-15-11-36-21(26-15)25-13-3-1-2-12(8-13)16-4-5-17(38(34,35)29-14-6-7-24-10-14)19(37(23,32)33)18(16)20-27-30-31-28-20/h1-5,8,11,14,24,29H,6-7,9-10,22H2,(H,25,26)(H2,23,32,33)(H,27,28,30,31)
InChIKeyVUOAFRFMPXVXJW-UHFFFAOYSA-N
XLogP0.48
TPSA223.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
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-(dimethylamino)-3-methylazetidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089259
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310489
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
(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide
CID 135311893
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1csc(Nc2cccc(-c3ccc(S(=O)(=O)NC4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2)n1.
What is the InChIKey of 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?
The InChIKey is VUOAFRFMPXVXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N10O4S3/c22-9-15-11-36-21(26-15)25-13-3-1-2-12(8-13)16-4-5-17(38(34,35)29-14-6-7-24-10-14)19(37(23,32)33)18(16)20-27-30-31-28-20/h1-5,8,11,14,24,29H,6-7,9-10,22H2,(H,25,26)(H2,23,32,33)(H,27,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 576.69 g/mol, XLogP of 0.48, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135311867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).