methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate

C27H29NO6S — CID 118709703

IUPACmethyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C27H29NO6S/c1-27(2)16-15-21-17-24(13-14-25(21)34-27)35(30,31)28(19-26(29)32-3)18-20-9-11-23(12-10-20)33-22-7-5-4-6-8-22/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyXKCBPALVVMXWSU-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.95
Rot. Bonds8

About methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate

methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate (PubChem CID 118709703) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate
PubChem CID118709703
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Namemethyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C27H29NO6S/c1-27(2)16-15-21-17-24(13-14-25(21)34-27)35(30,31)28(19-26(29)32-3)18-20-9-11-23(12-10-20)33-22-7-5-4-6-8-22/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyXKCBPALVVMXWSU-UHFFFAOYSA-N
XLogP4.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate (CID 118709703) is methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate is COC(=O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.
What is the InChIKey of methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate?
The InChIKey is XKCBPALVVMXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-27(2)16-15-21-17-24(13-14-25(21)34-27)35(30,31)28(19-26(29)32-3)18-20-9-11-23(12-10-20)33-22-7-5-4-6-8-22/h4-14,17H,15-16,18-19H2,1-3H3.
What are the key properties of methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate?
methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate has a molecular weight of 495.60 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 118709703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).