trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate

C32H37ClN2O6S — CID 70333704

IUPACtrans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)CN([C@@]1(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(N)cc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H37ClN2O6S/c1-30(2,3)40-28(36)20-35(42(38,39)26-17-11-22(12-18-26)21-7-13-24(33)14-8-21)32(29(37)41-31(4,5)6)19-27(32)23-9-15-25(34)16-10-23/h7-18,27H,19-20,34H2,1-6H3/t27-,32+/m1/s1
InChIKeyULAJAYWBXNVNFK-ZUKKLESISA-N
MW613.18 g/mol
LogP6.19
Rot. Bonds8

About trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate

trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate (PubChem CID 70333704) has the molecular formula C32H37ClN2O6S and a molecular weight of 613.18 g/mol. Its IUPAC name is trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate
PubChem CID70333704
Molecular FormulaC32H37ClN2O6S
Molecular Weight613.18 g/mol
Exact Mass612.21
IUPAC Nametrans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)CN([C@@]1(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(N)cc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H37ClN2O6S/c1-30(2,3)40-28(36)20-35(42(38,39)26-17-11-22(12-18-26)21-7-13-24(33)14-8-21)32(29(37)41-31(4,5)6)19-27(32)23-9-15-25(34)16-10-23/h7-18,27H,19-20,34H2,1-6H3/t27-,32+/m1/s1
InChIKeyULAJAYWBXNVNFK-ZUKKLESISA-N
XLogP6.19
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate (CID 70333704) is trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)CN([C@@]1(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(N)cc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate?
The InChIKey is ULAJAYWBXNVNFK-ZUKKLESISA-N. The full InChI is InChI=1S/C32H37ClN2O6S/c1-30(2,3)40-28(36)20-35(42(38,39)26-17-11-22(12-18-26)21-7-13-24(33)14-8-21)32(29(37)41-31(4,5)6)19-27(32)23-9-15-25(34)16-10-23/h7-18,27H,19-20,34H2,1-6H3/t27-,32+/m1/s1.
What are the key properties of trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate?
trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate has a molecular weight of 613.18 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2R)-2-(4-aminophenyl)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 70333704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).