3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide

C35H44ClN13O4S2 — CID 158522708

IUPAC3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(N)c1.Cc1[nH]nc(Nc2ccnc(Cc3cccc(S(=O)(=O)N(C)C)c3)n2)c1C.Cc1[nH]nc(Nc2ccnc(Cl)n2)c1C
InChIInChI=1S/C18H22N6O2S.C9H10ClN5.C8H12N2O2S/c1-12-13(2)22-23-18(12)21-16-8-9-19-17(20-16)11-14-6-5-7-15(10-14)27(25,26)24(3)4;1-5-6(2)14-15-8(5)12-7-3-4-11-9(10)13-7;1-10(2)13(11,12)8-5-3-4-7(9)6-8/h5-10H,11H2,1-4H3,(H2,19,20,21,22,23);3-4H,1-2H3,(H2,11,12,13,14,15);3-6H,9H2,1-2H3
InChIKeyHMKHAIFBLQUIPE-UHFFFAOYSA-N
MW810.41 g/mol
LogP5.13
Rot. Bonds10

About 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 158522708) has the molecular formula C35H44ClN13O4S2 and a molecular weight of 810.41 g/mol. Its IUPAC name is 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID158522708
Molecular FormulaC35H44ClN13O4S2
Molecular Weight810.41 g/mol
Exact Mass809.28
IUPAC Name3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(N)c1.Cc1[nH]nc(Nc2ccnc(Cc3cccc(S(=O)(=O)N(C)C)c3)n2)c1C.Cc1[nH]nc(Nc2ccnc(Cl)n2)c1C
InChIInChI=1S/C18H22N6O2S.C9H10ClN5.C8H12N2O2S/c1-12-13(2)22-23-18(12)21-16-8-9-19-17(20-16)11-14-6-5-7-15(10-14)27(25,26)24(3)4;1-5-6(2)14-15-8(5)12-7-3-4-11-9(10)13-7;1-10(2)13(11,12)8-5-3-4-7(9)6-8/h5-10H,11H2,1-4H3,(H2,19,20,21,22,23);3-4H,1-2H3,(H2,11,12,13,14,15);3-6H,9H2,1-2H3
InChIKeyHMKHAIFBLQUIPE-UHFFFAOYSA-N
XLogP5.13
TPSA233.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.41
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 158522708) is 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(N)c1.Cc1[nH]nc(Nc2ccnc(Cc3cccc(S(=O)(=O)N(C)C)c3)n2)c1C.Cc1[nH]nc(Nc2ccnc(Cl)n2)c1C.
What is the InChIKey of 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HMKHAIFBLQUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S.C9H10ClN5.C8H12N2O2S/c1-12-13(2)22-23-18(12)21-16-8-9-19-17(20-16)11-14-6-5-7-15(10-14)27(25,26)24(3)4;1-5-6(2)14-15-8(5)12-7-3-4-11-9(10)13-7;1-10(2)13(11,12)8-5-3-4-7(9)6-8/h5-10H,11H2,1-4H3,(H2,19,20,21,22,23);3-4H,1-2H3,(H2,11,12,13,14,15);3-6H,9H2,1-2H3.
What are the key properties of 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide?
3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 810.41 g/mol, XLogP of 5.13, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dimethylbenzenesulfonamide;2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 158522708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).