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

C17H26N8O5S2 — CID 155089323

IUPAC4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-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(N2CCC(CCO)C2)c1-c1nn[nH]n1
InChIInChI=1S/C17H26N8O5S2/c18-31(27,28)16-14(32(29,30)22-12-3-6-19-9-12)2-1-13(15(16)17-20-23-24-21-17)25-7-4-11(10-25)5-8-26/h1-2,11-12,19,22,26H,3-10H2,(H2,18,27,28)(H,20,21,23,24)/t11?,12-/m1/s1
InChIKeyCLUGWDOUECRLLK-PIJUOVFKSA-N
MW486.58 g/mol
LogP-1.64
Rot. Bonds8

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

4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 155089323) has the molecular formula C17H26N8O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID155089323
Molecular FormulaC17H26N8O5S2
Molecular Weight486.58 g/mol
Exact Mass486.15
IUPAC Name4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-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(N2CCC(CCO)C2)c1-c1nn[nH]n1
InChIInChI=1S/C17H26N8O5S2/c18-31(27,28)16-14(32(29,30)22-12-3-6-19-9-12)2-1-13(15(16)17-20-23-24-21-17)25-7-4-11(10-25)5-8-26/h1-2,11-12,19,22,26H,3-10H2,(H2,18,27,28)(H,20,21,23,24)/t11?,12-/m1/s1
InChIKeyCLUGWDOUECRLLK-PIJUOVFKSA-N
XLogP-1.64
TPSA196.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[3-(dimethylamino)-3-methylazetidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089259
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 157476213
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
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089344
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310489
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-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424906
4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 137437544
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
6-(azetidin-3-ylsulfonyl)-3-[(3S)-3-hydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 155089544

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 155089323) is 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-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(N2CCC(CCO)C2)c1-c1nn[nH]n1.
What is the InChIKey of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is CLUGWDOUECRLLK-PIJUOVFKSA-N. The full InChI is InChI=1S/C17H26N8O5S2/c18-31(27,28)16-14(32(29,30)22-12-3-6-19-9-12)2-1-13(15(16)17-20-23-24-21-17)25-7-4-11(10-25)5-8-26/h1-2,11-12,19,22,26H,3-10H2,(H2,18,27,28)(H,20,21,23,24)/t11?,12-/m1/s1.
What are the key properties of 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 486.58 g/mol, XLogP of -1.64, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 155089323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).