1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H28N6O4S — CID 135090785

IUPAC1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cn(C3CCC(N)CC3)nn2)C[C@@H]1O
InChIInChI=1S/C16H28N6O4S/c1-20(2)27(25,26)10-11-7-21(9-15(11)23)16(24)14-8-22(19-18-14)13-5-3-12(17)4-6-13/h8,11-13,15,23H,3-7,9-10,17H2,1-2H3/t11-,12?,13?,15-/m0/s1
InChIKeyNJMXMMBHBVCYQO-CLTVBZQCSA-N
MW400.51 g/mol
LogP-0.96
Rot. Bonds5

About 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 135090785) has the molecular formula C16H28N6O4S and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID135090785
Molecular FormulaC16H28N6O4S
Molecular Weight400.51 g/mol
Exact Mass400.19
IUPAC Name1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cn(C3CCC(N)CC3)nn2)C[C@@H]1O
InChIInChI=1S/C16H28N6O4S/c1-20(2)27(25,26)10-11-7-21(9-15(11)23)16(24)14-8-22(19-18-14)13-5-3-12(17)4-6-13/h8,11-13,15,23H,3-7,9-10,17H2,1-2H3/t11-,12?,13?,15-/m0/s1
InChIKeyNJMXMMBHBVCYQO-CLTVBZQCSA-N
XLogP-0.96
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 74247946
1-(4-aminocyclohexyl)-N-[2-[methyl(methylsulfonyl)amino]ethyl]triazole-4-carboxamide
CID 70706077
[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
CID 56908233
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137340320
1-[(3R,4R)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135113927
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70720670
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70771529
[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-(4-aminocyclohexyl)triazol-4-yl]methanone
CID 155919476
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 70781969
[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S)-3-phenylpiperazin-1-yl]methanone
CID 98260169
[1-(4-aminocyclohexyl)triazol-4-yl]-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164688869
1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714311

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 135090785) is 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cn(C3CCC(N)CC3)nn2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is NJMXMMBHBVCYQO-CLTVBZQCSA-N. The full InChI is InChI=1S/C16H28N6O4S/c1-20(2)27(25,26)10-11-7-21(9-15(11)23)16(24)14-8-22(19-18-14)13-5-3-12(17)4-6-13/h8,11-13,15,23H,3-7,9-10,17H2,1-2H3/t11-,12?,13?,15-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 400.51 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[1-(4-aminocyclohexyl)triazole-4-carbonyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 135090785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).