(2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid

C21H28N2O6S — CID 67827519

IUPAC(2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid
SMILESCOc1cccc(OC)c1N(C(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)O
InChIInChI=1S/C21H28N2O6S/c1-13(2)15-9-7-10-16(14(3)4)19(15)22-21(24)23(30(25,26)27)20-17(28-5)11-8-12-18(20)29-6/h7-14H,1-6H3,(H,22,24)(H,25,26,27)
InChIKeyULVFTXAZYWUJFG-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.79
Rot. Bonds7

About (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid

(2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid (PubChem CID 67827519) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid
PubChem CID67827519
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name(2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid
SMILESCOc1cccc(OC)c1N(C(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)O
InChIInChI=1S/C21H28N2O6S/c1-13(2)15-9-7-10-16(14(3)4)19(15)22-21(24)23(30(25,26)27)20-17(28-5)11-8-12-18(20)29-6/h7-14H,1-6H3,(H,22,24)(H,25,26,27)
InChIKeyULVFTXAZYWUJFG-UHFFFAOYSA-N
XLogP4.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 4793295
N-[2,6-di(propan-2-yl)phenyl]-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]acetamide
CID 7986587
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-benzhydryl-N-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-methoxybenzamide
CID 19874995
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 55362076
2-chloro-N-(1-methoxyethyl)-N-(2-methoxy-6-propan-2-ylphenyl)acetamide
CID 21299004
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-methoxy-5-methylphenyl)oxamide
CID 108987294
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid
CID 54067592
(E)-3-(2,5-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide
CID 8779040
3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95239166

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid?
The IUPAC name of (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid (CID 67827519) is (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid?
The canonical SMILES for (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid is COc1cccc(OC)c1N(C(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)O.
What is the InChIKey of (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid?
The InChIKey is ULVFTXAZYWUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-13(2)15-9-7-10-16(14(3)4)19(15)22-21(24)23(30(25,26)27)20-17(28-5)11-8-12-18(20)29-6/h7-14H,1-6H3,(H,22,24)(H,25,26,27).
What are the key properties of (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid?
(2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid has a molecular weight of 436.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamic acid is sourced from PubChem (CID 67827519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).