[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid

C20H20ClNO7S — CID 174403266

IUPAC[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid
SMILESO=C(O)NC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C20H20ClNO7S/c21-14-1-3-15(4-2-14)29-16-5-7-17(8-6-16)30(26,27)13-20(9-11-28-12-10-20)18(23)22-19(24)25/h1-8H,9-13H2,(H,22,23)(H,24,25)
InChIKeyVBGHSRQACVSUFM-UHFFFAOYSA-N
MW453.90 g/mol
LogP3.50
Rot. Bonds6

About [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid

[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid (PubChem CID 174403266) has the molecular formula C20H20ClNO7S and a molecular weight of 453.90 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid
PubChem CID174403266
Molecular FormulaC20H20ClNO7S
Molecular Weight453.90 g/mol
Exact Mass453.06
IUPAC Name[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid
SMILESO=C(O)NC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C20H20ClNO7S/c21-14-1-3-15(4-2-14)29-16-5-7-17(8-6-16)30(26,27)13-20(9-11-28-12-10-20)18(23)22-19(24)25/h1-8H,9-13H2,(H,22,23)(H,24,25)
InChIKeyVBGHSRQACVSUFM-UHFFFAOYSA-N
XLogP3.50
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide
CID 3342298
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide
CID 134485236
N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
CID 87705462
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 11496929
4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrofluoride
CID 159973027
4-(4-chlorophenoxy)-N-(oxan-4-yl)benzenesulfonamide
CID 141068088
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 10938505
4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
2-(4-chlorophenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954312
4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane
CID 145466790
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid?
The IUPAC name of [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid (CID 174403266) is [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid.
What is the SMILES notation for [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid?
The canonical SMILES for [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid is O=C(O)NC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid?
The InChIKey is VBGHSRQACVSUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO7S/c21-14-1-3-15(4-2-14)29-16-5-7-17(8-6-16)30(26,27)13-20(9-11-28-12-10-20)18(23)22-19(24)25/h1-8H,9-13H2,(H,22,23)(H,24,25).
What are the key properties of [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid?
[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid has a molecular weight of 453.90 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid is sourced from PubChem (CID 174403266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).