tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate

C28H32FN3O6S2 — CID 168792458

IUPACtert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)s3)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H32FN3O6S2/c1-27(2,3)37-25(34)31-20-13-10-18(22-14-15-23(29)39-22)16-21(20)30-24(33)17-8-11-19(12-9-17)40(7,36)32-26(35)38-28(4,5)6/h8-16H,1-7H3,(H,30,33)(H,31,34)
InChIKeyRDNNIOOBPAJDSW-UHFFFAOYSA-N
MW589.71 g/mol
LogP7.55
Rot. Bonds5

About tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate (PubChem CID 168792458) has the molecular formula C28H32FN3O6S2 and a molecular weight of 589.71 g/mol. Its IUPAC name is tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
PubChem CID168792458
Molecular FormulaC28H32FN3O6S2
Molecular Weight589.71 g/mol
Exact Mass589.17
IUPAC Nametert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)s3)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H32FN3O6S2/c1-27(2,3)37-25(34)31-20-13-10-18(22-14-15-23(29)39-22)16-21(20)30-24(33)17-8-11-19(12-9-17)40(7,36)32-26(35)38-28(4,5)6/h8-16H,1-7H3,(H,30,33)(H,31,34)
InChIKeyRDNNIOOBPAJDSW-UHFFFAOYSA-N
XLogP7.55
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[6-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 168792665
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606
tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 170184542
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-[[4-(3-methyl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 170184889
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(methylsulfonimidoyl)-1-benzofuran-6-carbonyl]amino]phenyl]carbamate
CID 168792638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)s3)ccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is RDNNIOOBPAJDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O6S2/c1-27(2,3)37-25(34)31-20-13-10-18(22-14-15-23(29)39-22)16-21(20)30-24(33)17-8-11-19(12-9-17)40(7,36)32-26(35)38-28(4,5)6/h8-16H,1-7H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 589.71 g/mol, XLogP of 7.55, 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-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 168792458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).