N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide

C17H25N5O4S — CID 75529592

IUPACN-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H](NS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C17H25N5O4S/c1-21(2)10-13-11-22(20-18-13)9-12-8-15(17(24)16(12)23)19-27(25,26)14-6-4-3-5-7-14/h3-7,11-12,15-17,19,23-24H,8-10H2,1-2H3/t12-,15-,16-,17+/m1/s1
InChIKeyNMSROQBOFKXXMY-YYQUZTFQSA-N
MW395.49 g/mol
LogP-0.57
Rot. Bonds7

About N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide

N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide (PubChem CID 75529592) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide
PubChem CID75529592
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC NameN-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H](NS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C17H25N5O4S/c1-21(2)10-13-11-22(20-18-13)9-12-8-15(17(24)16(12)23)19-27(25,26)14-6-4-3-5-7-14/h3-7,11-12,15-17,19,23-24H,8-10H2,1-2H3/t12-,15-,16-,17+/m1/s1
InChIKeyNMSROQBOFKXXMY-YYQUZTFQSA-N
XLogP-0.57
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
The IUPAC name of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide (CID 75529592) is N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide is CN(C)Cc1cn(C[C@H]2C[C@@H](NS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
The InChIKey is NMSROQBOFKXXMY-YYQUZTFQSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-21(2)10-13-11-22(20-18-13)9-12-8-15(17(24)16(12)23)19-27(25,26)14-6-4-3-5-7-14/h3-7,11-12,15-17,19,23-24H,8-10H2,1-2H3/t12-,15-,16-,17+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide has a molecular weight of 395.49 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide is sourced from PubChem (CID 75529592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).