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

C24H29N5O3S2 — CID 31669952

IUPAC3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C24H29N5O3S2/c1-17(2)23-26-18(3)14-22(27-23)28-9-11-29(12-10-28)24(30)19-6-4-8-21(15-19)34(31,32)25-16-20-7-5-13-33-20/h4-8,13-15,17,25H,9-12,16H2,1-3H3
InChIKeyMXTURGBJNKECBR-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.41
Rot. Bonds7

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

3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 31669952) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID31669952
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC Name3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C24H29N5O3S2/c1-17(2)23-26-18(3)14-22(27-23)28-9-11-29(12-10-28)24(30)19-6-4-8-21(15-19)34(31,32)25-16-20-7-5-13-33-20/h4-8,13-15,17,25H,9-12,16H2,1-3H3
InChIKeyMXTURGBJNKECBR-UHFFFAOYSA-N
XLogP3.41
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 26953566
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
3-(4-ethoxypiperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60551524
1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354635
[3-(difluoromethoxy)phenyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18289174
N-[2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55560064
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 119538468
N,N-dimethyl-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 18120121
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60525989
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 46656199
3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 38491610
4-methyl-2-propan-2-yl-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 26539778

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 31669952) is 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is Cc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)CC2)nc(C(C)C)n1.
What is the InChIKey of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is MXTURGBJNKECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-17(2)23-26-18(3)14-22(27-23)28-9-11-29(12-10-28)24(30)19-6-4-8-21(15-19)34(31,32)25-16-20-7-5-13-33-20/h4-8,13-15,17,25H,9-12,16H2,1-3H3.
What are the key properties of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 499.66 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 31669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).