tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate

C19H28FN3O5S — CID 175004372

IUPACtert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H28FN3O5S/c1-19(2,3)28-18(24)22-14-15(12-20)13-21-16-4-6-17(7-5-16)29(25,26)23-8-10-27-11-9-23/h4-7,12,21H,8-11,13-14H2,1-3H3,(H,22,24)/b15-12+
InChIKeyBUYPAZZKHXDMMT-NTCAYCPXSA-N
MW429.51 g/mol
LogP2.50
Rot. Bonds7

About tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate (PubChem CID 175004372) has the molecular formula C19H28FN3O5S and a molecular weight of 429.51 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate
PubChem CID175004372
Molecular FormulaC19H28FN3O5S
Molecular Weight429.51 g/mol
Exact Mass429.17
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C/F)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H28FN3O5S/c1-19(2,3)28-18(24)22-14-15(12-20)13-21-16-4-6-17(7-5-16)29(25,26)23-8-10-27-11-9-23/h4-7,12,21H,8-11,13-14H2,1-3H3,(H,22,24)/b15-12+
InChIKeyBUYPAZZKHXDMMT-NTCAYCPXSA-N
XLogP2.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 25483949
tert-butyl N-[2-(2-amino-4-morpholin-4-ylsulfonylanilino)ethyl]carbamate
CID 50742681
N-(3,4-dimethylphenyl)-2-(4-morpholin-4-ylsulfonylanilino)acetamide
CID 9083306
1-(3-fluoro-4-methylphenyl)-2-(4-morpholin-4-ylsulfonylanilino)ethanone
CID 110830447
methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
CID 166843323
2-(4-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 4880247
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
2-(3-fluoro-4-methylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 9100033
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374
tert-butyl N-[4-[2-[2-methoxy-4-[2-(4-morpholin-4-ylsulfonylphenyl)ethenyl]phenyl]ethenyl]phenyl]carbamate
CID 67237983
N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 25332078
tert-butyl N-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]carbamate
CID 55973425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate (CID 175004372) is tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C/F)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate?
The InChIKey is BUYPAZZKHXDMMT-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H28FN3O5S/c1-19(2,3)28-18(24)22-14-15(12-20)13-21-16-4-6-17(7-5-16)29(25,26)23-8-10-27-11-9-23/h4-7,12,21H,8-11,13-14H2,1-3H3,(H,22,24)/b15-12+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate has a molecular weight of 429.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[(4-morpholin-4-ylsulfonylanilino)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).