N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide

C22H23N5O4S — CID 160790571

IUPACN-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Cc3ccc(S(=O)(=O)NCCN)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C22H23N5O4S/c1-30-19-5-4-16(13-17(19)14-24)18-7-9-25-22(27-18)12-15-3-6-21(20(11-15)31-2)32(28,29)26-10-8-23/h3-7,9,11,13,26H,8,10,12,23H2,1-2H3
InChIKeySBTUYBKQIZDDHA-UHFFFAOYSA-N
MW453.52 g/mol
LogP1.86
Rot. Bonds9

About N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide

N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide (PubChem CID 160790571) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
PubChem CID160790571
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Cc3ccc(S(=O)(=O)NCCN)c(OC)c3)n2)cc1C#N
InChIInChI=1S/C22H23N5O4S/c1-30-19-5-4-16(13-17(19)14-24)18-7-9-25-22(27-18)12-15-3-6-21(20(11-15)31-2)32(28,29)26-10-8-23/h3-7,9,11,13,26H,8,10,12,23H2,1-2H3
InChIKeySBTUYBKQIZDDHA-UHFFFAOYSA-N
XLogP1.86
TPSA140.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 153135904
2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
CID 158363317
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 162152538
1-[3-[2-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]phenyl]ethanone
CID 147570316
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 160887173
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 161067864
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157452609
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide (CID 160790571) is N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide is COc1ccc(-c2ccnc(Cc3ccc(S(=O)(=O)NCCN)c(OC)c3)n2)cc1C#N.
What is the InChIKey of N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide?
The InChIKey is SBTUYBKQIZDDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-30-19-5-4-16(13-17(19)14-24)18-7-9-25-22(27-18)12-15-3-6-21(20(11-15)31-2)32(28,29)26-10-8-23/h3-7,9,11,13,26H,8,10,12,23H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide?
N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 160790571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).