2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

C29H29Cl2NO5S — CID 53354789

IUPAC2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1
InChIInChI=1S/C29H29Cl2NO5S/c1-28(2)12-9-20-16-25(7-8-26(20)37-28)38(35,36)32(18-27(33)34)29(10-4-11-29)22-6-3-5-19(13-22)21-14-23(30)17-24(31)15-21/h3,5-8,13-17H,4,9-12,18H2,1-2H3,(H,33,34)
InChIKeyLWYHAUSQQMAJRN-UHFFFAOYSA-N
MW574.53 g/mol
LogP6.92
Rot. Bonds7

About 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53354789) has the molecular formula C29H29Cl2NO5S and a molecular weight of 574.53 g/mol. Its IUPAC name is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53354789
Molecular FormulaC29H29Cl2NO5S
Molecular Weight574.53 g/mol
Exact Mass573.11
IUPAC Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1
InChIInChI=1S/C29H29Cl2NO5S/c1-28(2)12-9-20-16-25(7-8-26(20)37-28)38(35,36)32(18-27(33)34)29(10-4-11-29)22-6-3-5-19(13-22)21-14-23(30)17-24(31)15-21/h3,5-8,13-17H,4,9-12,18H2,1-2H3,(H,33,34)
InChIKeyLWYHAUSQQMAJRN-UHFFFAOYSA-N
XLogP6.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53354789) is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1.
What is the InChIKey of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is LWYHAUSQQMAJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2NO5S/c1-28(2)12-9-20-16-25(7-8-26(20)37-28)38(35,36)32(18-27(33)34)29(10-4-11-29)22-6-3-5-19(13-22)21-14-23(30)17-24(31)15-21/h3,5-8,13-17H,4,9-12,18H2,1-2H3,(H,33,34).
What are the key properties of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 574.53 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53354789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).