tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate

C20H34N4O6S — CID 11282551

IUPACtert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H34N4O6S/c1-20(2,3)30-19(25)22-14-10-6-4-5-9-13-21-15-16-23-31(28,29)18-12-8-7-11-17(18)24(26)27/h7-8,11-12,21,23H,4-6,9-10,13-16H2,1-3H3,(H,22,25)
InChIKeyYNHVIWGPSLBWHF-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.94
Rot. Bonds14

About tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate

tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate (PubChem CID 11282551) has the molecular formula C20H34N4O6S and a molecular weight of 458.58 g/mol. Its IUPAC name is tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
PubChem CID11282551
Molecular FormulaC20H34N4O6S
Molecular Weight458.58 g/mol
Exact Mass458.22
IUPAC Nametert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H34N4O6S/c1-20(2,3)30-19(25)22-14-10-6-4-5-9-13-21-15-16-23-31(28,29)18-12-8-7-11-17(18)24(26)27/h7-8,11-12,21,23H,4-6,9-10,13-16H2,1-3H3,(H,22,25)
InChIKeyYNHVIWGPSLBWHF-UHFFFAOYSA-N
XLogP2.94
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate
CID 11091954
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
CID 66727891
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate (CID 11282551) is tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCNCCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate?
The InChIKey is YNHVIWGPSLBWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O6S/c1-20(2,3)30-19(25)22-14-10-6-4-5-9-13-21-15-16-23-31(28,29)18-12-8-7-11-17(18)24(26)27/h7-8,11-12,21,23H,4-6,9-10,13-16H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate?
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate has a molecular weight of 458.58 g/mol, XLogP of 2.94, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate is sourced from PubChem (CID 11282551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).