[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid

C22H29NO8S — CID 54067592

IUPAC[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid
SMILESCOc1cc(OC)c(N(C(=O)O)S(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIInChI=1S/C22H29NO8S/c1-13(2)16-9-8-10-17(14(3)4)21(16)31-32(26,27)23(22(24)25)20-18(29-6)11-15(28-5)12-19(20)30-7/h8-14H,1-7H3,(H,24,25)
InChIKeyMECPTVJICQRBOL-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.77
Rot. Bonds9

About [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid

[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid (PubChem CID 54067592) has the molecular formula C22H29NO8S and a molecular weight of 467.54 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid
PubChem CID54067592
Molecular FormulaC22H29NO8S
Molecular Weight467.54 g/mol
Exact Mass467.16
IUPAC Name[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid
SMILESCOc1cc(OC)c(N(C(=O)O)S(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIInChI=1S/C22H29NO8S/c1-13(2)16-9-8-10-17(14(3)4)21(16)31-32(26,27)23(22(24)25)20-18(29-6)11-15(28-5)12-19(20)30-7/h8-14H,1-7H3,(H,24,25)
InChIKeyMECPTVJICQRBOL-UHFFFAOYSA-N
XLogP4.77
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid
CID 67827519
[2,6-di(propan-2-yl)phenoxy]sulfonyl acetate
CID 57208791
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate
CID 46201910
[2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate
CID 19046534
2,4-dimethoxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 844817
CID 172700372
CID 172700372
1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid
CID 19389744
(E)-3-(2,5-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide
CID 8779040
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate
CID 59709054
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007
[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid
CID 67667794
2-chloro-N-(1-methoxyethyl)-N-(2-methoxy-6-propan-2-ylphenyl)acetamide
CID 21299004

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid?
The IUPAC name of [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid (CID 54067592) is [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid.
What is the SMILES notation for [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid?
The canonical SMILES for [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid is COc1cc(OC)c(N(C(=O)O)S(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid?
The InChIKey is MECPTVJICQRBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO8S/c1-13(2)16-9-8-10-17(14(3)4)21(16)31-32(26,27)23(22(24)25)20-18(29-6)11-15(28-5)12-19(20)30-7/h8-14H,1-7H3,(H,24,25).
What are the key properties of [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid?
[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid has a molecular weight of 467.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid is sourced from PubChem (CID 54067592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).