propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H31N3O7S — CID 27852758

IUPACpropan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)CC2)cc1OC
InChIInChI=1S/C23H31N3O7S/c1-14(2)33-23(28)20-15(3)21(24-16(20)4)22(27)25-9-11-26(12-10-25)34(29,30)17-7-8-18(31-5)19(13-17)32-6/h7-8,13-14,24H,9-12H2,1-6H3
InChIKeyVIUKSWZHXFOQTB-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.36
Rot. Bonds7

About propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 27852758) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID27852758
Molecular FormulaC23H31N3O7S
Molecular Weight493.58 g/mol
Exact Mass493.19
IUPAC Namepropan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)CC2)cc1OC
InChIInChI=1S/C23H31N3O7S/c1-14(2)33-23(28)20-15(3)21(24-16(20)4)22(27)25-9-11-26(12-10-25)34(29,30)17-7-8-18(31-5)19(13-17)32-6/h7-8,13-14,24H,9-12H2,1-6H3
InChIKeyVIUKSWZHXFOQTB-UHFFFAOYSA-N
XLogP2.36
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27665309
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 4788294
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686589
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 27852758) is propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)CC2)cc1OC.
What is the InChIKey of propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VIUKSWZHXFOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-14(2)33-23(28)20-15(3)21(24-16(20)4)22(27)25-9-11-26(12-10-25)34(29,30)17-7-8-18(31-5)19(13-17)32-6/h7-8,13-14,24H,9-12H2,1-6H3.
What are the key properties of propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27852758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).