[4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid

C12H22N2O4SSi — CID 173243053

IUPAC[4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid
SMILESO=S(=O)(O)NCc1ccc(OCCCCNC[SiH3])cc1
InChIInChI=1S/C12H22N2O4SSi/c15-19(16,17)14-9-11-3-5-12(6-4-11)18-8-2-1-7-13-10-20/h3-6,13-14H,1-2,7-10H2,20H3,(H,15,16,17)
InChIKeyPCBLLKLIFMTDNY-UHFFFAOYSA-N
MW318.47 g/mol
LogP-0.35
Rot. Bonds10

About [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid

[4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid (PubChem CID 173243053) has the molecular formula C12H22N2O4SSi and a molecular weight of 318.47 g/mol. Its IUPAC name is [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid.

Molecular Properties

Compound Name[4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid
PubChem CID173243053
Molecular FormulaC12H22N2O4SSi
Molecular Weight318.47 g/mol
Exact Mass318.11
IUPAC Name[4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid
SMILESO=S(=O)(O)NCc1ccc(OCCCCNC[SiH3])cc1
InChIInChI=1S/C12H22N2O4SSi/c15-19(16,17)14-9-11-3-5-12(6-4-11)18-8-2-1-7-13-10-20/h3-6,13-14H,1-2,7-10H2,20H3,(H,15,16,17)
InChIKeyPCBLLKLIFMTDNY-UHFFFAOYSA-N
XLogP-0.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
N-[(4-butoxyphenyl)methyl]ethanesulfonamide
CID 110781180
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
N-[[4-(2-methoxyethoxy)phenyl]methyl]ethanesulfonamide
CID 47372245
2-methoxy-N-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 63190551
1-[4-(ethylaminomethyl)phenyl]-N-(4-methoxybutyl)methanesulfonamide
CID 106054025
N-ethyl-5-(4-propylphenoxy)pentan-1-amine
CID 62548075
1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea
CID 19038480
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209
[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate
CID 3577672

Frequently Asked Questions

What is the IUPAC name of [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid?
The IUPAC name of [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid (CID 173243053) is [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid.
What is the SMILES notation for [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid?
The canonical SMILES for [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid is O=S(=O)(O)NCc1ccc(OCCCCNC[SiH3])cc1.
What is the InChIKey of [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid?
The InChIKey is PCBLLKLIFMTDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4SSi/c15-19(16,17)14-9-11-3-5-12(6-4-11)18-8-2-1-7-13-10-20/h3-6,13-14H,1-2,7-10H2,20H3,(H,15,16,17).
What are the key properties of [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid?
[4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid has a molecular weight of 318.47 g/mol, XLogP of -0.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(silylmethylamino)butoxy]phenyl]methylsulfamic acid is sourced from PubChem (CID 173243053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).