ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate

C21H27N3O5S — CID 93059386

IUPACethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-4-29-21(26)16-7-9-17(10-8-16)22-20(25)19-12-18(14-23(19)3)30(27,28)24-11-5-6-15(2)13-24/h7-10,12,14-15H,4-6,11,13H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeySAOPXPSAIVIPPR-HNNXBMFYSA-N
MW433.53 g/mol
LogP2.87
Rot. Bonds6

About ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate

ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate (PubChem CID 93059386) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate
PubChem CID93059386
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nameethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-4-29-21(26)16-7-9-17(10-8-16)22-20(25)19-12-18(14-23(19)3)30(27,28)24-11-5-6-15(2)13-24/h7-10,12,14-15H,4-6,11,13H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeySAOPXPSAIVIPPR-HNNXBMFYSA-N
XLogP2.87
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 95074371
N-(2-ethylphenyl)-1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53087291
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
N-(4-ethylphenyl)-1-methyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53087257
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
1-methyl-N-[2-(methylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 120827627
ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61112295
1-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-phenylpyrrole-2-carboxamide
CID 53087280
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
(3R)-1-[[4-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 95249956

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate (CID 93059386) is ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC[C@H](C)C3)cn2C)cc1.
What is the InChIKey of ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate?
The InChIKey is SAOPXPSAIVIPPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-29-21(26)16-7-9-17(10-8-16)22-20(25)19-12-18(14-23(19)3)30(27,28)24-11-5-6-15(2)13-24/h7-10,12,14-15H,4-6,11,13H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate?
ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate has a molecular weight of 433.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 93059386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).