methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate

C29H29N3O5S — CID 22092994

IUPACmethyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cc(-c2cccc(Nc3ncccc3C)c2)ccc1OC)c1ccccc1
InChIInChI=1S/C29H29N3O5S/c1-20-9-8-16-30-29(20)31-24-13-7-12-22(17-24)23-14-15-26(36-2)27(18-23)38(34,35)32-25(19-28(33)37-3)21-10-5-4-6-11-21/h4-18,25,32H,19H2,1-3H3,(H,30,31)
InChIKeyRODKCQMPVCBRIM-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.39
Rot. Bonds10

About methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate

methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate (PubChem CID 22092994) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
PubChem CID22092994
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Namemethyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cc(-c2cccc(Nc3ncccc3C)c2)ccc1OC)c1ccccc1
InChIInChI=1S/C29H29N3O5S/c1-20-9-8-16-30-29(20)31-24-13-7-12-22(17-24)23-14-15-26(36-2)27(18-23)38(34,35)32-25(19-28(33)37-3)21-10-5-4-6-11-21/h4-18,25,32H,19H2,1-3H3,(H,30,31)
InChIKeyRODKCQMPVCBRIM-UHFFFAOYSA-N
XLogP5.39
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092808
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 59901420
ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092972
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126
5-fluoro-2-methoxy-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 95118942
N-[4-methoxy-3-[[(1R)-3-methyl-1-phenylbutyl]sulfamoyl]phenyl]acetamide
CID 9453359
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
ethyl (3R)-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40884931

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate (CID 22092994) is methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate is COC(=O)CC(NS(=O)(=O)c1cc(-c2cccc(Nc3ncccc3C)c2)ccc1OC)c1ccccc1.
What is the InChIKey of methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is RODKCQMPVCBRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-20-9-8-16-30-29(20)31-24-13-7-12-22(17-24)23-14-15-26(36-2)27(18-23)38(34,35)32-25(19-28(33)37-3)21-10-5-4-6-11-21/h4-18,25,32H,19H2,1-3H3,(H,30,31).
What are the key properties of methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate?
methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 531.63 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 22092994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).