4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane

C37H53BrN4O5S2Si — CID 158701284

IUPAC4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane
SMILESC.C.CNS(=O)(=O)c1ccc(Br)cc1.CNS(=O)(=O)c1ccc(N2CCN[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C28H37N3O3SSi.C7H8BrNO2S.2CH4/c1-28(2,3)36(26-11-7-5-8-12-26,27-13-9-6-10-14-27)34-22-23-21-31(20-19-30-23)24-15-17-25(18-16-24)35(32,33)29-4;1-9-12(10,11)7-4-2-6(8)3-5-7;;/h5-18,23,29-30H,19-22H2,1-4H3;2-5,9H,1H3;2*1H4/t23-;;;/m0.../s1
InChIKeyIHOPZXRMQHXDQQ-AQUVTFJZSA-N
MW805.98 g/mol
LogP5.58
Rot. Bonds10

About 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane

4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane (PubChem CID 158701284) has the molecular formula C37H53BrN4O5S2Si and a molecular weight of 805.98 g/mol. Its IUPAC name is 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane.

Molecular Properties

Compound Name4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane
PubChem CID158701284
Molecular FormulaC37H53BrN4O5S2Si
Molecular Weight805.98 g/mol
Exact Mass804.24
IUPAC Name4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane
SMILESC.C.CNS(=O)(=O)c1ccc(Br)cc1.CNS(=O)(=O)c1ccc(N2CCN[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C28H37N3O3SSi.C7H8BrNO2S.2CH4/c1-28(2,3)36(26-11-7-5-8-12-26,27-13-9-6-10-14-27)34-22-23-21-31(20-19-30-23)24-15-17-25(18-16-24)35(32,33)29-4;1-9-12(10,11)7-4-2-6(8)3-5-7;;/h5-18,23,29-30H,19-22H2,1-4H3;2-5,9H,1H3;2*1H4/t23-;;;/m0.../s1
InChIKeyIHOPZXRMQHXDQQ-AQUVTFJZSA-N
XLogP5.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane?
The IUPAC name of 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane (CID 158701284) is 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane.
What is the SMILES notation for 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane?
The canonical SMILES for 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane is C.C.CNS(=O)(=O)c1ccc(Br)cc1.CNS(=O)(=O)c1ccc(N2CCN[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1.
What is the InChIKey of 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane?
The InChIKey is IHOPZXRMQHXDQQ-AQUVTFJZSA-N. The full InChI is InChI=1S/C28H37N3O3SSi.C7H8BrNO2S.2CH4/c1-28(2,3)36(26-11-7-5-8-12-26,27-13-9-6-10-14-27)34-22-23-21-31(20-19-30-23)24-15-17-25(18-16-24)35(32,33)29-4;1-9-12(10,11)7-4-2-6(8)3-5-7;;/h5-18,23,29-30H,19-22H2,1-4H3;2-5,9H,1H3;2*1H4/t23-;;;/m0.../s1.
What are the key properties of 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane?
4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane has a molecular weight of 805.98 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane is sourced from PubChem (CID 158701284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).