N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide

C22H30N2O5S — CID 42650191

IUPACN-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)c2c(C)c(C)n(CC(C)C)c2NC(=O)C2CCCO2)cc1
InChIInChI=1S/C22H30N2O5S/c1-14(2)13-24-16(4)15(3)20(21(24)23-22(25)19-7-6-12-29-19)30(26,27)18-10-8-17(28-5)9-11-18/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,23,25)
InChIKeyQAJDHMDDTILRGP-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.72
Rot. Bonds7

About N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide

N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide (PubChem CID 42650191) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide
PubChem CID42650191
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC NameN-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)c2c(C)c(C)n(CC(C)C)c2NC(=O)C2CCCO2)cc1
InChIInChI=1S/C22H30N2O5S/c1-14(2)13-24-16(4)15(3)20(21(24)23-22(25)19-7-6-12-29-19)30(26,27)18-10-8-17(28-5)9-11-18/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,23,25)
InChIKeyQAJDHMDDTILRGP-UHFFFAOYSA-N
XLogP3.72
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide?
The IUPAC name of N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide (CID 42650191) is N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide is COc1ccc(S(=O)(=O)c2c(C)c(C)n(CC(C)C)c2NC(=O)C2CCCO2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide?
The InChIKey is QAJDHMDDTILRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14(2)13-24-16(4)15(3)20(21(24)23-22(25)19-7-6-12-29-19)30(26,27)18-10-8-17(28-5)9-11-18/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,23,25).
What are the key properties of N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide?
N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 42650191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).