methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate

C18H20ClNO6S — CID 3778391

IUPACmethyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C18H20ClNO6S/c1-24-14-8-9-16(25-2)17(11-14)27(22,23)20-15(18(21)26-3)10-12-4-6-13(19)7-5-12/h4-9,11,15,20H,10H2,1-3H3
InChIKeyDRQKXSZJLPOPRB-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.42
Rot. Bonds8

About methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate

methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate (PubChem CID 3778391) has the molecular formula C18H20ClNO6S and a molecular weight of 413.88 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
PubChem CID3778391
Molecular FormulaC18H20ClNO6S
Molecular Weight413.88 g/mol
Exact Mass413.07
IUPAC Namemethyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C18H20ClNO6S/c1-24-14-8-9-16(25-2)17(11-14)27(22,23)20-15(18(21)26-3)10-12-4-6-13(19)7-5-12/h4-9,11,15,20H,10H2,1-3H3
InChIKeyDRQKXSZJLPOPRB-UHFFFAOYSA-N
XLogP2.42
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115181
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
N-[1,2-bis(4-methoxyphenyl)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 56728698
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322448
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 40932030
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972
(2R)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 2338691
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 28543096

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate (CID 3778391) is methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate is COC(=O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is DRQKXSZJLPOPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6S/c1-24-14-8-9-16(25-2)17(11-14)27(22,23)20-15(18(21)26-3)10-12-4-6-13(19)7-5-12/h4-9,11,15,20H,10H2,1-3H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate?
methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 413.88 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3778391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).