N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide

C27H29NO2S — CID 19419311

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H29NO2S/c1-17(2)19-12-9-13-20(18(3)4)26(19)28-25(29)16-31-27-21-10-5-7-14-23(21)30-24-15-8-6-11-22(24)27/h5-15,17-18,27H,16H2,1-4H3,(H,28,29)
InChIKeyXMSQZYURVOLDHB-UHFFFAOYSA-N
MW431.60 g/mol
LogP7.50
Rot. Bonds6

About N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide (PubChem CID 19419311) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide
PubChem CID19419311
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H29NO2S/c1-17(2)19-12-9-13-20(18(3)4)26(19)28-25(29)16-31-27-21-10-5-7-14-23(21)30-24-15-8-6-11-22(24)27/h5-15,17-18,27H,16H2,1-4H3,(H,28,29)
InChIKeyXMSQZYURVOLDHB-UHFFFAOYSA-N
XLogP7.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 1312260
N-[2-(2-hydroxyethoxymethyl)-6-propan-2-ylphenyl]-2-(9H-xanthen-9-yl)acetamide
CID 19966073
2-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7574872
N-(2-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 742969
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-(9H-fluoren-9-yl)carbamic acid
CID 19874929
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818430
N-[2,6-di(propan-2-yl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780802
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 139990414
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-phenylphosphinic acid
CID 19764426
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide
CID 139751020

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide (CID 19419311) is N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CSC1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide?
The InChIKey is XMSQZYURVOLDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-17(2)19-12-9-13-20(18(3)4)26(19)28-25(29)16-31-27-21-10-5-7-14-23(21)30-24-15-8-6-11-22(24)27/h5-15,17-18,27H,16H2,1-4H3,(H,28,29).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide has a molecular weight of 431.60 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-(9H-xanthen-9-ylsulfanyl)acetamide is sourced from PubChem (CID 19419311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).