[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid

C22H30N2O6S — CID 121255533

IUPAC[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid
SMILESCOc1c(NC(=O)O)cc(C(C)(C)C)cc1NS(=O)(=O)CCCOCc1ccccc1
InChIInChI=1S/C22H30N2O6S/c1-22(2,3)17-13-18(23-21(25)26)20(29-4)19(14-17)24-31(27,28)12-8-11-30-15-16-9-6-5-7-10-16/h5-7,9-10,13-14,23-24H,8,11-12,15H2,1-4H3,(H,25,26)
InChIKeyADYSTQPVAZZVOG-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.43
Rot. Bonds10

About [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid

[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid (PubChem CID 121255533) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid
PubChem CID121255533
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid
SMILESCOc1c(NC(=O)O)cc(C(C)(C)C)cc1NS(=O)(=O)CCCOCc1ccccc1
InChIInChI=1S/C22H30N2O6S/c1-22(2,3)17-13-18(23-21(25)26)20(29-4)19(14-17)24-31(27,28)12-8-11-30-15-16-9-6-5-7-10-16/h5-7,9-10,13-14,23-24H,8,11-12,15H2,1-4H3,(H,25,26)
InChIKeyADYSTQPVAZZVOG-UHFFFAOYSA-N
XLogP4.43
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide
CID 67217582
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
(2R)-2-phenyl-2-(3-phenylmethoxypropylsulfonylamino)acetic acid
CID 114286000
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(3-cyanopropoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24965399
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
N-[2-(cyanomethoxy)phenyl]-3-phenylmethoxypropane-1-sulfonamide
CID 114286058
N-hydroxy-2-methyl-2-(3-phenylmethoxypropylsulfamoyl)propanamide
CID 18723044
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-(4-methoxynaphthalen-1-yl)-2-oxoacetamide
CID 16733917
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
methyl 8-phenylmethoxyoctanoate
CID 562206
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid?
The IUPAC name of [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid (CID 121255533) is [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid.
What is the SMILES notation for [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid?
The canonical SMILES for [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid is COc1c(NC(=O)O)cc(C(C)(C)C)cc1NS(=O)(=O)CCCOCc1ccccc1.
What is the InChIKey of [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid?
The InChIKey is ADYSTQPVAZZVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-22(2,3)17-13-18(23-21(25)26)20(29-4)19(14-17)24-31(27,28)12-8-11-30-15-16-9-6-5-7-10-16/h5-7,9-10,13-14,23-24H,8,11-12,15H2,1-4H3,(H,25,26).
What are the key properties of [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid?
[5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid has a molecular weight of 450.56 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-methoxy-3-(3-phenylmethoxypropylsulfonylamino)phenyl]carbamic acid is sourced from PubChem (CID 121255533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).