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

C23H33N5O7S — CID 10506225

IUPACtert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCNCc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C23H33N5O7S/c1-23(2,3)35-22(30)27(13-7-15-29)14-12-24-16-18-8-6-9-19(26-18)17-25-36(33,34)21-11-5-4-10-20(21)28(31)32/h4-6,8-11,24-25,29H,7,12-17H2,1-3H3
InChIKeyUHBAYFALHHRHCW-UHFFFAOYSA-N
MW523.61 g/mol
LogP2.18
Rot. Bonds13

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

tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate (PubChem CID 10506225) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate
PubChem CID10506225
Molecular FormulaC23H33N5O7S
Molecular Weight523.61 g/mol
Exact Mass523.21
IUPAC Nametert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCNCc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C23H33N5O7S/c1-23(2,3)35-22(30)27(13-7-15-29)14-12-24-16-18-8-6-9-19(26-18)17-25-36(33,34)21-11-5-4-10-20(21)28(31)32/h4-6,8-11,24-25,29H,7,12-17H2,1-3H3
InChIKeyUHBAYFALHHRHCW-UHFFFAOYSA-N
XLogP2.18
TPSA164.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate (CID 10506225) is tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCCO)CCNCc1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate?
The InChIKey is UHBAYFALHHRHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7S/c1-23(2,3)35-22(30)27(13-7-15-29)14-12-24-16-18-8-6-9-19(26-18)17-25-36(33,34)21-11-5-4-10-20(21)28(31)32/h4-6,8-11,24-25,29H,7,12-17H2,1-3H3.
What are the key properties of tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate?
tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate has a molecular weight of 523.61 g/mol, XLogP of 2.18, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 10506225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).