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

C17H22N4O4S — CID 75529376

IUPACN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H22N4O4S/c22-16-12(9-21-10-15(18-20-21)11-6-7-11)8-14(17(16)23)19-26(24,25)13-4-2-1-3-5-13/h1-5,10-12,14,16-17,19,22-23H,6-9H2/t12-,14-,16-,17+/m1/s1
InChIKeyPXLVDTOTRGXSDX-WNOSKKOXSA-N
MW378.45 g/mol
LogP0.24
Rot. Bonds6

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

N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide (PubChem CID 75529376) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide
PubChem CID75529376
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H22N4O4S/c22-16-12(9-21-10-15(18-20-21)11-6-7-11)8-14(17(16)23)19-26(24,25)13-4-2-1-3-5-13/h1-5,10-12,14,16-17,19,22-23H,6-9H2/t12-,14-,16-,17+/m1/s1
InChIKeyPXLVDTOTRGXSDX-WNOSKKOXSA-N
XLogP0.24
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
The IUPAC name of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide (CID 75529376) is N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide is O=S(=O)(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
The InChIKey is PXLVDTOTRGXSDX-WNOSKKOXSA-N. The full InChI is InChI=1S/C17H22N4O4S/c22-16-12(9-21-10-15(18-20-21)11-6-7-11)8-14(17(16)23)19-26(24,25)13-4-2-1-3-5-13/h1-5,10-12,14,16-17,19,22-23H,6-9H2/t12-,14-,16-,17+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide?
N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]benzenesulfonamide is sourced from PubChem (CID 75529376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).