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

C30H31Cl2NO5S — CID 127039864

IUPAC2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(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)CCCC3)ccc2O1
InChIInChI=1S/C30H31Cl2NO5S/c1-29(2)13-10-21-17-26(8-9-27(21)38-29)39(36,37)33(19-28(34)35)30(11-3-4-12-30)23-7-5-6-20(14-23)22-15-24(31)18-25(32)16-22/h5-9,14-18H,3-4,10-13,19H2,1-2H3,(H,34,35)
InChIKeyGHRCDTBILOTJST-UHFFFAOYSA-N
MW588.55 g/mol
LogP7.31
Rot. Bonds7

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

2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 127039864) has the molecular formula C30H31Cl2NO5S and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID127039864
Molecular FormulaC30H31Cl2NO5S
Molecular Weight588.55 g/mol
Exact Mass587.13
IUPAC Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(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)CCCC3)ccc2O1
InChIInChI=1S/C30H31Cl2NO5S/c1-29(2)13-10-21-17-26(8-9-27(21)38-29)39(36,37)33(19-28(34)35)30(11-3-4-12-30)23-7-5-6-20(14-23)22-15-24(31)18-25(32)16-22/h5-9,14-18H,3-4,10-13,19H2,1-2H3,(H,34,35)
InChIKeyGHRCDTBILOTJST-UHFFFAOYSA-N
XLogP7.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 57.31
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]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 127039864) is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(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]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(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)CCCC3)ccc2O1.
What is the InChIKey of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is GHRCDTBILOTJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2NO5S/c1-29(2)13-10-21-17-26(8-9-27(21)38-29)39(36,37)33(19-28(34)35)30(11-3-4-12-30)23-7-5-6-20(14-23)22-15-24(31)18-25(32)16-22/h5-9,14-18H,3-4,10-13,19H2,1-2H3,(H,34,35).
What are the key properties of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 588.55 g/mol, XLogP of 7.31, 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]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 127039864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).