tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate

C27H28ClNO7S2 — CID 102266029

IUPACtert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C=O)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO7S2/c1-26(2,3)36-25(31)29-27(19-30,20-14-16-21(28)17-15-20)18-24(37(32,33)22-10-6-4-7-11-22)38(34,35)23-12-8-5-9-13-23/h4-17,19,24H,18H2,1-3H3,(H,29,31)/t27-/m1/s1
InChIKeyAKNBNKUEBDHWLU-HHHXNRCGSA-N
MW578.11 g/mol
LogP4.92
Rot. Bonds9

About tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 102266029) has the molecular formula C27H28ClNO7S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate
PubChem CID102266029
Molecular FormulaC27H28ClNO7S2
Molecular Weight578.11 g/mol
Exact Mass577.10
IUPAC Nametert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C=O)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO7S2/c1-26(2,3)36-25(31)29-27(19-30,20-14-16-21(28)17-15-20)18-24(37(32,33)22-10-6-4-7-11-22)38(34,35)23-12-8-5-9-13-23/h4-17,19,24H,18H2,1-3H3,(H,29,31)/t27-/m1/s1
InChIKeyAKNBNKUEBDHWLU-HHHXNRCGSA-N
XLogP4.92
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
CID 101458500
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate
CID 87841982
tert-butyl N-[1-(2-chlorophenyl)-2-methyl-3-oxopropan-2-yl]carbamate
CID 84731012
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54348171
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[4-[(4-chlorophenyl)sulfonylamino]but-2-enyl]carbamate
CID 91941577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate (CID 102266029) is tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C=O)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is AKNBNKUEBDHWLU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28ClNO7S2/c1-26(2,3)36-25(31)29-27(19-30,20-14-16-21(28)17-15-20)18-24(37(32,33)22-10-6-4-7-11-22)38(34,35)23-12-8-5-9-13-23/h4-17,19,24H,18H2,1-3H3,(H,29,31)/t27-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 578.11 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4,4-bis(benzenesulfonyl)-2-(4-chlorophenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 102266029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).