[3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid

C22H28ClN3O6S — CID 87687516

IUPAC[3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid
SMILESCCCN(c1cc(COC2OCCC2(Cc2ccccc2)NC(=O)O)cc(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O6S/c1-3-10-26(33(2,29)30)19-13-17(12-18(23)24-19)15-32-20-22(9-11-31-20,25-21(27)28)14-16-7-5-4-6-8-16/h4-8,12-13,20,25H,3,9-11,14-15H2,1-2H3,(H,27,28)
InChIKeyUUACDMDJJGWSBJ-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.42
Rot. Bonds10

About [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid

[3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid (PubChem CID 87687516) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid
PubChem CID87687516
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name[3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid
SMILESCCCN(c1cc(COC2OCCC2(Cc2ccccc2)NC(=O)O)cc(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O6S/c1-3-10-26(33(2,29)30)19-13-17(12-18(23)24-19)15-32-20-22(9-11-31-20,25-21(27)28)14-16-7-5-4-6-8-16/h4-8,12-13,20,25H,3,9-11,14-15H2,1-2H3,(H,27,28)
InChIKeyUUACDMDJJGWSBJ-UHFFFAOYSA-N
XLogP3.42
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 90959124
[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 91160798
2-[benzyl(methylsulfonyl)amino]-N-(3-chloro-4-methylphenyl)benzamide
CID 1107749
ethyl N-[2-[benzyl(methylsulfonyl)amino]ethyl]carbamate
CID 113066591
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
CID 11397650
3-[methylsulfonyl(propyl)amino]-N-(4-phenylmethoxyphenyl)propanamide
CID 113136007
ethyl (1R,5R,6S)-5-benzyl-2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 102438647
[2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid
CID 87752299
2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate
CID 87276285
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 1107755
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100507162

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid?
The IUPAC name of [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid (CID 87687516) is [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid.
What is the SMILES notation for [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid?
The canonical SMILES for [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid is CCCN(c1cc(COC2OCCC2(Cc2ccccc2)NC(=O)O)cc(Cl)n1)S(C)(=O)=O.
What is the InChIKey of [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid?
The InChIKey is UUACDMDJJGWSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-3-10-26(33(2,29)30)19-13-17(12-18(23)24-19)15-32-20-22(9-11-31-20,25-21(27)28)14-16-7-5-4-6-8-16/h4-8,12-13,20,25H,3,9-11,14-15H2,1-2H3,(H,27,28).
What are the key properties of [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid?
[3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid has a molecular weight of 498.00 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid is sourced from PubChem (CID 87687516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).