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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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).