N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid

C18H25N7O5S2 — CID 24823664

IUPACN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)O
InChIInChI=1S/C17H21N7O2S.CH4O3S/c1-27(25,26)22-13-8-6-12(7-9-13)19-17-18-11-10-16(20-17)24-15-5-3-2-4-14(15)21-23-24;1-5(2,3)4/h2-5,10-13,22H,6-9H2,1H3,(H,18,19,20);1H3,(H,2,3,4)
InChIKeyGWWJJLVDQPXDEI-UHFFFAOYSA-N
MW483.58 g/mol
LogP0.99
Rot. Bonds5

About N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid

N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid (PubChem CID 24823664) has the molecular formula C18H25N7O5S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid.

Molecular Properties

Compound NameN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
PubChem CID24823664
Molecular FormulaC18H25N7O5S2
Molecular Weight483.58 g/mol
Exact Mass483.14
IUPAC NameN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)O
InChIInChI=1S/C17H21N7O2S.CH4O3S/c1-27(25,26)22-13-8-6-12(7-9-13)19-17-18-11-10-16(20-17)24-15-5-3-2-4-14(15)21-23-24;1-5(2,3)4/h2-5,10-13,22H,6-9H2,1H3,(H,18,19,20);1H3,(H,2,3,4)
InChIKeyGWWJJLVDQPXDEI-UHFFFAOYSA-N
XLogP0.99
TPSA169.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]benzotriazole
CID 59718933
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 24823662
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 59718952
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 59718950
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
CID 66696890
(1S)-2-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 68872202
N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
CID 159438353
4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
CID 66696899
4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
CID 50943589
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]indazole
CID 59743387
4-(benzotriazol-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 59718934

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid?
The IUPAC name of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid (CID 24823664) is N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid.
What is the SMILES notation for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid?
The canonical SMILES for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid is CS(=O)(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)O.
What is the InChIKey of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid?
The InChIKey is GWWJJLVDQPXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S.CH4O3S/c1-27(25,26)22-13-8-6-12(7-9-13)19-17-18-11-10-16(20-17)24-15-5-3-2-4-14(15)21-23-24;1-5(2,3)4/h2-5,10-13,22H,6-9H2,1H3,(H,18,19,20);1H3,(H,2,3,4).
What are the key properties of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid?
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid has a molecular weight of 483.58 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid is sourced from PubChem (CID 24823664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).