tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate

C29H33FN4O6S — CID 168792665

IUPACtert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C29H33FN4O6S/c1-28(2,3)39-26(36)33-22-14-10-19(18-8-12-21(30)13-9-18)16-23(22)32-25(35)20-11-15-24(31-17-20)41(7,38)34-27(37)40-29(4,5)6/h8-17H,1-7H3,(H,32,35)(H,33,36)
InChIKeyAKXKSBKDACWRIB-UHFFFAOYSA-N
MW584.67 g/mol
LogP6.88
Rot. Bonds5

About tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate (PubChem CID 168792665) has the molecular formula C29H33FN4O6S and a molecular weight of 584.67 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
PubChem CID168792665
Molecular FormulaC29H33FN4O6S
Molecular Weight584.67 g/mol
Exact Mass584.21
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C29H33FN4O6S/c1-28(2,3)39-26(36)33-22-14-10-19(18-8-12-21(30)13-9-18)16-23(22)32-25(35)20-11-15-24(31-17-20)41(7,38)34-27(37)40-29(4,5)6/h8-17H,1-7H3,(H,32,35)(H,33,36)
InChIKeyAKXKSBKDACWRIB-UHFFFAOYSA-N
XLogP6.88
TPSA136.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[[3-(oxan-2-yl)imidazol-4-yl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792698
tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792458
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-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
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-[4-(5-acetylthiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792400
tert-butyl N-[4-(4-fluorophenyl)-2-[(5-methylsulfanylthieno[2,3-b]pyridine-2-carbonyl)amino]phenyl]carbamate
CID 168792583
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
The InChIKey is AKXKSBKDACWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O6S/c1-28(2,3)39-26(36)33-22-14-10-19(18-8-12-21(30)13-9-18)16-23(22)32-25(35)20-11-15-24(31-17-20)41(7,38)34-27(37)40-29(4,5)6/h8-17H,1-7H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 584.67 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 168792665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).