tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C32H40N2O9S3 — CID 10604682

IUPACtert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N(CCCS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H40N2O9S3/c1-24-12-16-27(17-13-24)45(38,39)34(20-9-21-44(36,37)26-10-7-6-8-11-26)29-22-33(31(35)42-32(3,4)5)23-30(29)43-46(40,41)28-18-14-25(2)15-19-28/h6-8,10-19,29-30H,9,20-23H2,1-5H3/t29-,30-/m0/s1
InChIKeyAZWKKERYARMZFU-KYJUHHDHSA-N
MW692.88 g/mol
LogP4.55
Rot. Bonds11

About tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 10604682) has the molecular formula C32H40N2O9S3 and a molecular weight of 692.88 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID10604682
Molecular FormulaC32H40N2O9S3
Molecular Weight692.88 g/mol
Exact Mass692.19
IUPAC Nametert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N(CCCS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H40N2O9S3/c1-24-12-16-27(17-13-24)45(38,39)34(20-9-21-44(36,37)26-10-7-6-8-11-26)29-22-33(31(35)42-32(3,4)5)23-30(29)43-46(40,41)28-18-14-25(2)15-19-28/h6-8,10-19,29-30H,9,20-23H2,1-5H3/t29-,30-/m0/s1
InChIKeyAZWKKERYARMZFU-KYJUHHDHSA-N
XLogP4.55
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.88
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10794071
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
CID 19593183
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate
CID 170166861
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 10604682) is tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N(CCCS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is AZWKKERYARMZFU-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H40N2O9S3/c1-24-12-16-27(17-13-24)45(38,39)34(20-9-21-44(36,37)26-10-7-6-8-11-26)29-22-33(31(35)42-32(3,4)5)23-30(29)43-46(40,41)28-18-14-25(2)15-19-28/h6-8,10-19,29-30H,9,20-23H2,1-5H3/t29-,30-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 692.88 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10604682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).