[5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate

C15H17ClFN3O4S2 — CID 174565552

IUPAC[5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate
SMILESCC(C)(C)S(=O)(=O)NC(c1cnc(OC(N)=O)s1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H17ClFN3O4S2/c1-15(2,3)26(22,23)20-12(9-5-4-8(16)6-10(9)17)11-7-19-14(25-11)24-13(18)21/h4-7,12,20H,1-3H3,(H2,18,21)
InChIKeyIZNYCXSYHDGUJH-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.20
Rot. Bonds5

About [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate

[5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate (PubChem CID 174565552) has the molecular formula C15H17ClFN3O4S2 and a molecular weight of 421.90 g/mol. Its IUPAC name is [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate.

Molecular Properties

Compound Name[5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate
PubChem CID174565552
Molecular FormulaC15H17ClFN3O4S2
Molecular Weight421.90 g/mol
Exact Mass421.03
IUPAC Name[5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate
SMILESCC(C)(C)S(=O)(=O)NC(c1cnc(OC(N)=O)s1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H17ClFN3O4S2/c1-15(2,3)26(22,23)20-12(9-5-4-8(16)6-10(9)17)11-7-19-14(25-11)24-13(18)21/h4-7,12,20H,1-3H3,(H2,18,21)
InChIKeyIZNYCXSYHDGUJH-UHFFFAOYSA-N
XLogP3.20
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide
CID 175233187
methyl 2-(tert-butylsulfonylamino)-2-(3-chlorophenyl)acetate
CID 71541213
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
(4-chloro-2-fluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782299
methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
CID 114843762
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
(4-tert-butylthiadiazol-5-yl)-(4-chloro-2-fluorophenyl)methanol
CID 105119916
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
1-(4-chloro-2-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 43486782
[5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate
CID 175027029
N-[(4-chloro-2-fluorophenyl)-(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 114859171
N-[(4-chloro-2-fluorophenyl)-(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 114859194

Frequently Asked Questions

What is the IUPAC name of [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate?
The IUPAC name of [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate (CID 174565552) is [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate.
What is the SMILES notation for [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate?
The canonical SMILES for [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate is CC(C)(C)S(=O)(=O)NC(c1cnc(OC(N)=O)s1)c1ccc(Cl)cc1F.
What is the InChIKey of [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate?
The InChIKey is IZNYCXSYHDGUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O4S2/c1-15(2,3)26(22,23)20-12(9-5-4-8(16)6-10(9)17)11-7-19-14(25-11)24-13(18)21/h4-7,12,20H,1-3H3,(H2,18,21).
What are the key properties of [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate?
[5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate has a molecular weight of 421.90 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate is sourced from PubChem (CID 174565552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).