N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide

C21H29N5O3S — CID 18120121

IUPACN,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H29N5O3S/c1-15(2)20-22-16(3)14-19(23-20)25-10-12-26(13-11-25)21(27)17-6-8-18(9-7-17)30(28,29)24(4)5/h6-9,14-15H,10-13H2,1-5H3
InChIKeyOBTIACHAUZPVSH-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.12
Rot. Bonds5

About N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide

N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 18120121) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID18120121
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H29N5O3S/c1-15(2)20-22-16(3)14-19(23-20)25-10-12-26(13-11-25)21(27)17-6-8-18(9-7-17)30(28,29)24(4)5/h6-9,14-15H,10-13H2,1-5H3
InChIKeyOBTIACHAUZPVSH-UHFFFAOYSA-N
XLogP2.12
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N,2,3-tetramethyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 26953811
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
N,N-dimethyl-4-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 50947593
4-fluoro-N-[4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46637296
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41429722
N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 26953566
N-[2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55560064
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 133409488
[3-(difluoromethoxy)phenyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18289174
4-(dimethylsulfamoyl)-N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)benzamide
CID 166200854
(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 17404159

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 18120121) is N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide is Cc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)nc(C(C)C)n1.
What is the InChIKey of N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is OBTIACHAUZPVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-15(2)20-22-16(3)14-19(23-20)25-10-12-26(13-11-25)21(27)17-6-8-18(9-7-17)30(28,29)24(4)5/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 18120121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).