tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate

C23H33N5O7S — CID 10649717

IUPACtert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(CN)n1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H33N5O7S/c1-23(2,3)35-22(30)26(12-7-15-29)13-14-27(17-19-9-6-8-18(16-24)25-19)36(33,34)21-11-5-4-10-20(21)28(31)32/h4-6,8-11,29H,7,12-17,24H2,1-3H3
InChIKeyWNJAZKGSMVQGFV-UHFFFAOYSA-N
MW523.61 g/mol
LogP2.26
Rot. Bonds12

About tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate (PubChem CID 10649717) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate
PubChem CID10649717
Molecular FormulaC23H33N5O7S
Molecular Weight523.61 g/mol
Exact Mass523.21
IUPAC Nametert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(CN)n1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H33N5O7S/c1-23(2,3)35-22(30)26(12-7-15-29)13-14-27(17-19-9-6-8-18(16-24)25-19)36(33,34)21-11-5-4-10-20(21)28(31)32/h4-6,8-11,29H,7,12-17,24H2,1-3H3
InChIKeyWNJAZKGSMVQGFV-UHFFFAOYSA-N
XLogP2.26
TPSA169.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate (CID 10649717) is tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate is CC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(CN)n1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is WNJAZKGSMVQGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7S/c1-23(2,3)35-22(30)26(12-7-15-29)13-14-27(17-19-9-6-8-18(16-24)25-19)36(33,34)21-11-5-4-10-20(21)28(31)32/h4-6,8-11,29H,7,12-17,24H2,1-3H3.
What are the key properties of tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 523.61 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 10649717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).