methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H23N3O5S — CID 42673816

IUPACmethyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C22H23N3O5S/c1-15-20(16(2)24-21(15)22(27)30-3)19(26)14-25(13-17-8-7-11-23-12-17)31(28,29)18-9-5-4-6-10-18/h4-12,24H,13-14H2,1-3H3
InChIKeyUUGSUGHZQGVEDD-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.89
Rot. Bonds8

About methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42673816) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42673816
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C22H23N3O5S/c1-15-20(16(2)24-21(15)22(27)30-3)19(26)14-25(13-17-8-7-11-23-12-17)31(28,29)18-9-5-4-6-10-18/h4-12,24H,13-14H2,1-3H3
InChIKeyUUGSUGHZQGVEDD-UHFFFAOYSA-N
XLogP2.89
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673066
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
ethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670618
methyl 3,5-dimethyl-4-[(2S)-2-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 97499664
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 146128171
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673809
methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673800
methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
N-methyl-2-[(3-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetamide
CID 170380760
methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141903

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42673816) is methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UUGSUGHZQGVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-15-20(16(2)24-21(15)22(27)30-3)19(26)14-25(13-17-8-7-11-23-12-17)31(28,29)18-9-5-4-6-10-18/h4-12,24H,13-14H2,1-3H3.
What are the key properties of methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42673816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).