N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

C26H31N5O3S — CID 26953566

IUPACN-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C26H31N5O3S/c1-19(2)25-27-20(3)17-24(28-25)30-13-15-31(16-14-30)26(32)21-9-8-12-23(18-21)35(33,34)29(4)22-10-6-5-7-11-22/h5-12,17-19H,13-16H2,1-4H3
InChIKeyQKIBUOWAESEWGU-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.70
Rot. Bonds6

About N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (PubChem CID 26953566) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
PubChem CID26953566
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C26H31N5O3S/c1-19(2)25-27-20(3)17-24(28-25)30-13-15-31(16-14-30)26(32)21-9-8-12-23(18-21)35(33,34)29(4)22-10-6-5-7-11-22/h5-12,17-19H,13-16H2,1-4H3
InChIKeyQKIBUOWAESEWGU-UHFFFAOYSA-N
XLogP3.70
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 18120121
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31669952
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 46656199
[3-(difluoromethoxy)phenyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18289174
N,N,2,3-tetramethyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 26953811
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2336771
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
N-[2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55560064
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953676

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The IUPAC name of N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (CID 26953566) is N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is Cc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)nc(C(C)C)n1.
What is the InChIKey of N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The InChIKey is QKIBUOWAESEWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-19(2)25-27-20(3)17-24(28-25)30-13-15-31(16-14-30)26(32)21-9-8-12-23(18-21)35(33,34)29(4)22-10-6-5-7-11-22/h5-12,17-19H,13-16H2,1-4H3.
What are the key properties of N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 26953566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).