methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H29N3O5S — CID 41322908

IUPACmethyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C
InChIInChI=1S/C22H29N3O5S/c1-13-10-14(2)12-25(11-13)31(28,29)18-8-6-17(7-9-18)24-21(26)20-15(3)19(16(4)23-20)22(27)30-5/h6-9,13-14,23H,10-12H2,1-5H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyMFIIOEPZPTVLQZ-KBPBESRZSA-N
MW447.56 g/mol
LogP3.34
Rot. Bonds5

About methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 41322908) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID41322908
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Namemethyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C
InChIInChI=1S/C22H29N3O5S/c1-13-10-14(2)12-25(11-13)31(28,29)18-8-6-17(7-9-18)24-21(26)20-15(3)19(16(4)23-20)22(27)30-5/h6-9,13-14,23H,10-12H2,1-5H3,(H,24,26)/t13-,14-/m0/s1
InChIKeyMFIIOEPZPTVLQZ-KBPBESRZSA-N
XLogP3.34
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 41322908) is methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C.
What is the InChIKey of methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MFIIOEPZPTVLQZ-KBPBESRZSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-13-10-14(2)12-25(11-13)31(28,29)18-8-6-17(7-9-18)24-21(26)20-15(3)19(16(4)23-20)22(27)30-5/h6-9,13-14,23H,10-12H2,1-5H3,(H,24,26)/t13-,14-/m0/s1.
What are the key properties of methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41322908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).