4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide

C21H30N6O3S — CID 134611831

IUPAC4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCc1cc(S(=O)(=O)Nc2ccncn2)ccc1O[C@H]1CCCC[C@@H]1C1CNNC1N
InChIInChI=1S/C21H30N6O3S/c1-2-14-11-15(31(28,29)27-20-9-10-23-13-24-20)7-8-18(14)30-19-6-4-3-5-16(19)17-12-25-26-21(17)22/h7-11,13,16-17,19,21,25-26H,2-6,12,22H2,1H3,(H,23,24,27)/t16-,17?,19+,21?/m1/s1
InChIKeyRSEYQVQSSRUNMG-XVJXYWBYSA-N
MW446.58 g/mol
LogP1.79
Rot. Bonds7

About 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide

4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134611831) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134611831
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCc1cc(S(=O)(=O)Nc2ccncn2)ccc1O[C@H]1CCCC[C@@H]1C1CNNC1N
InChIInChI=1S/C21H30N6O3S/c1-2-14-11-15(31(28,29)27-20-9-10-23-13-24-20)7-8-18(14)30-19-6-4-3-5-16(19)17-12-25-26-21(17)22/h7-11,13,16-17,19,21,25-26H,2-6,12,22H2,1H3,(H,23,24,27)/t16-,17?,19+,21?/m1/s1
InChIKeyRSEYQVQSSRUNMG-XVJXYWBYSA-N
XLogP1.79
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 134611849
2,5-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711783
4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711866
4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134611835
3-ethyl-4-methoxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
CID 135110468
N-[4-(pyrimidin-4-ylsulfamoyl)phenyl]acetamide
CID 121014999
N-(4-ethyl-2-pyridinyl)-3,4-dimethoxybenzenesulfonamide
CID 2812403
4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466008
3-amino-N-cycloheptyl-4-ethylbenzenesulfonamide
CID 43258911
4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 149163682
4-amino-N-methyl-3-(2-methylcyclohexyl)oxybenzenesulfonamide
CID 82901248
4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711937

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide (CID 134611831) is 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide is CCc1cc(S(=O)(=O)Nc2ccncn2)ccc1O[C@H]1CCCC[C@@H]1C1CNNC1N.
What is the InChIKey of 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is RSEYQVQSSRUNMG-XVJXYWBYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-2-14-11-15(31(28,29)27-20-9-10-23-13-24-20)7-8-18(14)30-19-6-4-3-5-16(19)17-12-25-26-21(17)22/h7-11,13,16-17,19,21,25-26H,2-6,12,22H2,1H3,(H,23,24,27)/t16-,17?,19+,21?/m1/s1.
What are the key properties of 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 446.58 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134611831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).