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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Related Compounds

tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
CID 10533281
tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate
CID 10819316
tert-butyl N-[5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentyl]carbamate
CID 10676684
3,9-Bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid
CID 87657410
tert-butyl N-(3-hydroxypropyl)-N-[2-[(2-nitrophenyl)sulfonyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
CID 10508984
tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
CID 10532023
tert-butyl N-[2-[[6-(aminomethyl)-2-pyridinyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-N-(3-hydroxypropyl)carbamate
CID 10649717
tert-butyl N-[2-[[2-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]acetyl]amino]ethyl]carbamate
CID 10723990
tert-butyl N-[2-[benzyl-[[6-[[benzyl-(2-nitrophenyl)sulfonylamino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
CID 10771008
3-(2-Nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
CID 10862666
4-(2-Nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one
CID 10938947
3-(2-Nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one
CID 10961014

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).