tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate

C31H33FN6O5S — CID 168792698

IUPACtert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
SMILES[H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1)c1cncn1C1CCCCO1
InChIInChI=1S/C31H33FN6O5S/c1-31(2,3)43-30(40)37-24-13-9-21(20-7-11-23(32)12-8-20)16-25(24)36-29(39)22-10-14-26(35-17-22)44(33,41)28-18-34-19-38(28)27-6-4-5-15-42-27/h7-14,16-19,27,33H,4-6,15H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyWFNDIVXYGYVUEK-UHFFFAOYSA-N
MW620.71 g/mol
LogP6.85
Rot. Bonds7

About tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate (PubChem CID 168792698) has the molecular formula C31H33FN6O5S and a molecular weight of 620.71 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
PubChem CID168792698
Molecular FormulaC31H33FN6O5S
Molecular Weight620.71 g/mol
Exact Mass620.22
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
SMILES[H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1)c1cncn1C1CCCCO1
InChIInChI=1S/C31H33FN6O5S/c1-31(2,3)43-30(40)37-24-13-9-21(20-7-11-23(32)12-8-20)16-25(24)36-29(39)22-10-14-26(35-17-22)44(33,41)28-18-34-19-38(28)27-6-4-5-15-42-27/h7-14,16-19,27,33H,4-6,15H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyWFNDIVXYGYVUEK-UHFFFAOYSA-N
XLogP6.85
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-[(4-methyl-3-pyridinyl)sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792622
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
CID 168792638
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 170184889
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
N-[2-amino-5-(4-fluorophenyl)phenyl]-6-(1H-imidazol-5-ylsulfonimidoyl)pyridine-3-carboxamide
CID 168792781
tert-butyl N-[2-[[4-[4-(4-ethoxy-1,3-thiazol-2-yl)oxan-4-yl]benzoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 59160872
tert-butyl N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
CID 168792583

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate (CID 168792698) is tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate is [H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1)c1cncn1C1CCCCO1.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The InChIKey is WFNDIVXYGYVUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O5S/c1-31(2,3)43-30(40)37-24-13-9-21(20-7-11-23(32)12-8-20)16-25(24)36-29(39)22-10-14-26(35-17-22)44(33,41)28-18-34-19-38(28)27-6-4-5-15-42-27/h7-14,16-19,27,33H,4-6,15H2,1-3H3,(H,36,39)(H,37,40).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 620.71 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 168792698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).