3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C19H22N6O3S — CID 118265970

IUPAC3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CN3CCCC3CO)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C19H22N6O3S/c20-29(27,28)17-5-1-4-16(18(17)19-21-23-24-22-19)14-8-6-13(7-9-14)11-25-10-2-3-15(25)12-26/h1,4-9,15,26H,2-3,10-12H2,(H2,20,27,28)(H,21,22,23,24)
InChIKeyANJHJAVEBWRSSJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.14
Rot. Bonds6

About 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118265970) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118265970
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(CN3CCCC3CO)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C19H22N6O3S/c20-29(27,28)17-5-1-4-16(18(17)19-21-23-24-22-19)14-8-6-13(7-9-14)11-25-10-2-3-15(25)12-26/h1,4-9,15,26H,2-3,10-12H2,(H2,20,27,28)(H,21,22,23,24)
InChIKeyANJHJAVEBWRSSJ-UHFFFAOYSA-N
XLogP1.14
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2H-tetrazol-5-yl)-3-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
3-[4-(3-aminopropyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266200
3-pyridin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 171344422
4-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboximidamide
CID 118257502
2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
CID 118266555
3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 130230586
3-(6-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266069
3-imidazo[1,2-a]pyridin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266109
2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 122694310
3-[4-(4-ethenyl-2-oxo-1,3-oxazolidin-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123403732
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
CID 171351889
2-(2H-tetrazol-5-yl)-3-[4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 118265928

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118265970) is 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(CN3CCCC3CO)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ANJHJAVEBWRSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c20-29(27,28)17-5-1-4-16(18(17)19-21-23-24-22-19)14-8-6-13(7-9-14)11-25-10-2-3-15(25)12-26/h1,4-9,15,26H,2-3,10-12H2,(H2,20,27,28)(H,21,22,23,24).
What are the key properties of 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118265970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).