4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C15H20N10O4S2 — CID 139310489

IUPAC4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(NCc2cnc[nH]2)c1-c1nn[nH]n1
InChIInChI=1S/C15H20N10O4S2/c16-30(26,27)14-12(31(28,29)23-9-3-4-17-5-9)2-1-11(13(14)15-21-24-25-22-15)19-7-10-6-18-8-20-10/h1-2,6,8-9,17,19,23H,3-5,7H2,(H,18,20)(H2,16,26,27)(H,21,22,24,25)/t9-/m1/s1
InChIKeyLKJUIGJHUYDRMD-SECBINFHSA-N
MW468.53 g/mol
LogP-1.51
Rot. Bonds8

About 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 139310489) has the molecular formula C15H20N10O4S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID139310489
Molecular FormulaC15H20N10O4S2
Molecular Weight468.53 g/mol
Exact Mass468.11
IUPAC Name4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(NCc2cnc[nH]2)c1-c1nn[nH]n1
InChIInChI=1S/C15H20N10O4S2/c16-30(26,27)14-12(31(28,29)23-9-3-4-17-5-9)2-1-11(13(14)15-21-24-25-22-15)19-7-10-6-18-8-20-10/h1-2,6,8-9,17,19,23H,3-5,7H2,(H,18,20)(H2,16,26,27)(H,21,22,24,25)/t9-/m1/s1
InChIKeyLKJUIGJHUYDRMD-SECBINFHSA-N
XLogP-1.51
TPSA213.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[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-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
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-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
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
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
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
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
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 157476213
1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
CID 139269225
4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311047

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 139310489) is 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(NCc2cnc[nH]2)c1-c1nn[nH]n1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is LKJUIGJHUYDRMD-SECBINFHSA-N. The full InChI is InChI=1S/C15H20N10O4S2/c16-30(26,27)14-12(31(28,29)23-9-3-4-17-5-9)2-1-11(13(14)15-21-24-25-22-15)19-7-10-6-18-8-20-10/h1-2,6,8-9,17,19,23H,3-5,7H2,(H,18,20)(H2,16,26,27)(H,21,22,24,25)/t9-/m1/s1.
What are the key properties of 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 468.53 g/mol, XLogP of -1.51, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139310489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).