tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate

C21H25FN2O4S — CID 168966961

IUPACtert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCSc1cc(N(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H25FN2O4S/c1-6-29-18-12-17(11-14(2)19(18)24(26)27)23(20(25)28-21(3,4)5)13-15-7-9-16(22)10-8-15/h7-12H,6,13H2,1-5H3
InChIKeyLAVVEBWYDNOPDQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.10
Rot. Bonds6

About tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 168966961) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID168966961
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Nametert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCSc1cc(N(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H25FN2O4S/c1-6-29-18-12-17(11-14(2)19(18)24(26)27)23(20(25)28-21(3,4)5)13-15-7-9-16(22)10-8-15/h7-12H,6,13H2,1-5H3
InChIKeyLAVVEBWYDNOPDQ-UHFFFAOYSA-N
XLogP6.10
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 168967015
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126705684
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
ethyl 3-[2-[(4-fluoro-2-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitro-4-pyridinyl]-2-oxopropanoate
CID 91204052
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate
CID 89270445
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid
CID 138688503
methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate
CID 166132866
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 134489838

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 168966961) is tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate is CCSc1cc(N(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cc(C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is LAVVEBWYDNOPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-6-29-18-12-17(11-14(2)19(18)24(26)27)23(20(25)28-21(3,4)5)13-15-7-9-16(22)10-8-15/h7-12H,6,13H2,1-5H3.
What are the key properties of tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 168966961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).