benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate

C26H24F3N3O8S — CID 177204764

IUPACbenzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1c2ccc(C(F)(F)F)cc2OC[C@H]1O
InChIInChI=1S/C26H24F3N3O8S/c27-26(28,29)18-10-11-19-22(14-18)39-16-21(33)24(19)31(25(34)40-15-17-6-2-1-3-7-17)13-12-30-41(37,38)23-9-5-4-8-20(23)32(35)36/h1-11,14,21,24,30,33H,12-13,15-16H2/t21-,24-/m1/s1
InChIKeyBNJXJDCUTJERKH-ZJSXRUAMSA-N
MW595.55 g/mol
LogP4.03
Rot. Bonds9

About benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate

benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate (PubChem CID 177204764) has the molecular formula C26H24F3N3O8S and a molecular weight of 595.55 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate
PubChem CID177204764
Molecular FormulaC26H24F3N3O8S
Molecular Weight595.55 g/mol
Exact Mass595.12
IUPAC Namebenzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1c2ccc(C(F)(F)F)cc2OC[C@H]1O
InChIInChI=1S/C26H24F3N3O8S/c27-26(28,29)18-10-11-19-22(14-18)39-16-21(33)24(19)31(25(34)40-15-17-6-2-1-3-7-17)13-12-30-41(37,38)23-9-5-4-8-20(23)32(35)36/h1-11,14,21,24,30,33H,12-13,15-16H2/t21-,24-/m1/s1
InChIKeyBNJXJDCUTJERKH-ZJSXRUAMSA-N
XLogP4.03
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
CID 165125265
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 87657934
2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
CID 139604867
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide
CID 3847210
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate (CID 177204764) is benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate is O=C(OCc1ccccc1)N(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1c2ccc(C(F)(F)F)cc2OC[C@H]1O.
What is the InChIKey of benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
The InChIKey is BNJXJDCUTJERKH-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H24F3N3O8S/c27-26(28,29)18-10-11-19-22(14-18)39-16-21(33)24(19)31(25(34)40-15-17-6-2-1-3-7-17)13-12-30-41(37,38)23-9-5-4-8-20(23)32(35)36/h1-11,14,21,24,30,33H,12-13,15-16H2/t21-,24-/m1/s1.
What are the key properties of benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate has a molecular weight of 595.55 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 177204764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).