N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid

C21H32N2O5S — CID 11441667

IUPACN,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid
SMILESCC(C)(C)OC(=O)Nc1cccc2c(S(=O)(=O)O)cccc12.CCN(CC)CC
InChIInChI=1S/C15H17NO5S.C6H15N/c1-15(2,3)21-14(17)16-12-8-4-7-11-10(12)6-5-9-13(11)22(18,19)20;1-4-7(5-2)6-3/h4-9H,1-3H3,(H,16,17)(H,18,19,20);4-6H2,1-3H3
InChIKeyZMCLHKCHPFPBTR-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.78
Rot. Bonds5

About N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid

N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid (PubChem CID 11441667) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid
PubChem CID11441667
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC NameN,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid
SMILESCC(C)(C)OC(=O)Nc1cccc2c(S(=O)(=O)O)cccc12.CCN(CC)CC
InChIInChI=1S/C15H17NO5S.C6H15N/c1-15(2,3)21-14(17)16-12-8-4-7-11-10(12)6-5-9-13(11)22(18,19)20;1-4-7(5-2)6-3/h4-9H,1-3H3,(H,16,17)(H,18,19,20);4-6H2,1-3H3
InChIKeyZMCLHKCHPFPBTR-UHFFFAOYSA-N
XLogP4.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.78
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

tert-butyl N-[5-(methylsulfamoyl)naphthalen-1-yl]carbamate
CID 11739198
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
CID 4594667
tert-butyl N-(1-bromo-5-sulfamoylnaphthalen-2-yl)carbamate
CID 44549792
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
CID 169273604
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
CID 67270338
tert-butyl N-[3-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]carbamate
CID 167266134
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-(1-benzothiophen-4-yl)carbamate
CID 18542532

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid (CID 11441667) is N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid is CC(C)(C)OC(=O)Nc1cccc2c(S(=O)(=O)O)cccc12.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid?
The InChIKey is ZMCLHKCHPFPBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S.C6H15N/c1-15(2,3)21-14(17)16-12-8-4-7-11-10(12)6-5-9-13(11)22(18,19)20;1-4-7(5-2)6-3/h4-9H,1-3H3,(H,16,17)(H,18,19,20);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid?
N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid has a molecular weight of 424.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 11441667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).